PubChemLite - 2-(4-{[({2-[(diethylamino)methyl]-3-chlorophenyl}sulfonyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C21H22ClN5O7S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC=C1Cl)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C21H22ClN5O7S2/c1-3-27(4-2)8-11-13(22)6-5-7-15(11)36(33,34)26-21(32)23-14-10-35-9-12(14)18-24-16(20(30)31)17(28)19(29)25-18/h5-7,9-10,28H,3-4,8H2,1-2H3,(H,30,31)(H2,23,26,32)(H,24,25,29)

InChIKey

TYWVZWMTGXLWHX-UHFFFAOYSA-N

Compound name

2-[4-[[3-chloro-2-(diethylaminomethyl)phenyl]sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	556.07222	219.8
[M+Na]+	578.05416	224.3
[M-H]-	554.05766	224.9
[M+NH4]+	573.09876	222.4
[M+K]+	594.02810	218.3
[M+H-H2O]+	538.06220	212.8
[M+HCOO]-	600.06314	224.0
[M+CH3COO]-	614.07879	247.0
[M+Na-2H]-	576.03961	219.5
[M]+	555.06439	226.1
[M]-	555.06549	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.07222

219.8

[M+Na]+

578.05416

224.3

[M-H]-

554.05766

224.9

[M+NH4]+

573.09876

222.4

[M+K]+

594.02810

218.3

[M+H-H2O]+

538.06220

212.8

[M+HCOO]-

600.06314

224.0

[M+CH3COO]-

614.07879

247.0

[M+Na-2H]-

576.03961

219.5

[M]+

555.06439

226.1

[M]-

555.06549

226.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(4-{[({2-[(diethylamino)methyl]-3-chlorophenyl}sulfonyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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