PubChemLite - 2-[3-({[2-(2-fluorophenyl)ethyl]amino}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C18H15FN4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CCNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)F

InChI

InChI=1S/C18H15FN4O5S/c19-10-4-2-1-3-9(10)5-7-20-18(28)21-11-6-8-29-14(11)15-22-12(17(26)27)13(24)16(25)23-15/h1-4,6,8,24H,5,7H2,(H,26,27)(H2,20,21,28)(H,22,23,25)

InChIKey

ZYSBZELZJBEJDG-UHFFFAOYSA-N

Compound name

2-[3-[2-(2-fluorophenyl)ethylcarbamoylamino]thiophen-2-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]+	419.08198	191.3
[M+Na]+	441.06392	198.0
[M-H]-	417.06742	194.4
[M+NH4]+	436.10852	198.2
[M+K]+	457.03786	191.4
[M+H-H2O]+	401.07196	181.7
[M+HCOO]-	463.07290	204.7
[M+CH3COO]-	477.08855	220.3
[M+Na-2H]-	439.04937	189.6
[M]+	418.07415	191.1
[M]-	418.07525	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.08198

191.3

[M+Na]+

441.06392

198.0

[M-H]-

417.06742

194.4

[M+NH4]+

436.10852

198.2

[M+K]+

457.03786

191.4

[M+H-H2O]+

401.07196

181.7

[M+HCOO]-

463.07290

204.7

[M+CH3COO]-

477.08855

220.3

[M+Na-2H]-

439.04937

189.6

[M]+

418.07415

191.1

[M]-

418.07525

191.1

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

2-[3-({[2-(2-fluorophenyl)ethyl]amino}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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