PubChemLite - Chembl206793 (C18H15ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)Cl)CNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C18H15ClN4O5S/c1-8-3-2-4-10(19)9(8)7-20-18(28)21-11-5-6-29-14(11)15-22-12(17(26)27)13(24)16(25)23-15/h2-6,24H,7H2,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25)

InChIKey

OJIOGXGREHMVEE-UHFFFAOYSA-N

Compound name

2-[3-[(2-chloro-6-methylphenyl)methylcarbamoylamino]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]+	435.05245	195.4
[M+Na]+	457.03439	203.4
[M-H]-	433.03789	200.4
[M+NH4]+	452.07899	203.0
[M+K]+	473.00833	196.3
[M+H-H2O]+	417.04243	188.0
[M+HCOO]-	479.04337	205.4
[M+CH3COO]-	493.05902	222.6
[M+Na-2H]-	455.01984	193.2
[M]+	434.04462	198.9
[M]-	434.04572	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.05245

195.4

[M+Na]+

457.03439

203.4

[M-H]-

433.03789

200.4

[M+NH4]+

452.07899

203.0

[M+K]+

473.00833

196.3

[M+H-H2O]+

417.04243

188.0

[M+HCOO]-

479.04337

205.4

[M+CH3COO]-

493.05902

222.6

[M+Na-2H]-

455.01984

193.2

[M]+

434.04462

198.9

[M]-

434.04572

198.9

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

Chembl206793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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