PubChemLite - 2-[2-({[(2-chlorophenyl)methyl]amino}carbonylamino)-5-(2-thienylcarbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid (C24H18ClN5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC(=O)NC2=C(C=C(C=C2)NC(=O)C3=CC=CS3)C4=NC(=C(C(=O)N4)O)C(=O)O)Cl

InChI

InChI=1S/C24H18ClN5O6S/c25-15-5-2-1-4-12(15)11-26-24(36)28-16-8-7-13(27-21(32)17-6-3-9-37-17)10-14(16)20-29-18(23(34)35)19(31)22(33)30-20/h1-10,31H,11H2,(H,27,32)(H,34,35)(H2,26,28,36)(H,29,30,33)

InChIKey

BSVMWZMALRASFN-UHFFFAOYSA-N

Compound name

2-[2-[(2-chlorophenyl)methylcarbamoylamino]-5-(thiophene-2-carbonylamino)phenyl]-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]+	540.07393	217.5
[M+Na]+	562.05587	222.5
[M-H]-	538.05937	225.2
[M+NH4]+	557.10047	219.6
[M+K]+	578.02981	215.9
[M+H-H2O]+	522.06391	208.6
[M+HCOO]-	584.06485	227.3
[M+CH3COO]-	598.08050	244.1
[M+Na-2H]-	560.04132	216.2
[M]+	539.06610	220.3
[M]-	539.06720	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.07393

217.5

[M+Na]+

562.05587

222.5

[M-H]-

538.05937

225.2

[M+NH4]+

557.10047

219.6

[M+K]+

578.02981

215.9

[M+H-H2O]+

522.06391

208.6

[M+HCOO]-

584.06485

227.3

[M+CH3COO]-

598.08050

244.1

[M+Na-2H]-

560.04132

216.2

[M]+

539.06610

220.3

[M]-

539.06720

220.3

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

2-[2-({[(2-chlorophenyl)methyl]amino}carbonylamino)-5-(2-thienylcarbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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