PubChemLite - 2-[4-({[(2,4-dimethoxyphenyl)methyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C19H18N4O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)OC

InChI

InChI=1S/C19H18N4O7S/c1-29-10-4-3-9(13(5-10)30-2)6-20-19(28)21-12-8-31-7-11(12)16-22-14(18(26)27)15(24)17(25)23-16/h3-5,7-8,24H,6H2,1-2H3,(H,26,27)(H2,20,21,28)(H,22,23,25)

InChIKey

ZHXRZIJNPGLRKF-UHFFFAOYSA-N

Compound name

2-[4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]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]+	447.09691	198.6
[M+Na]+	469.07885	204.6
[M-H]-	445.08235	203.3
[M+NH4]+	464.12345	204.3
[M+K]+	485.05279	200.2
[M+H-H2O]+	429.08689	189.6
[M+HCOO]-	491.08783	212.9
[M+CH3COO]-	505.10348	226.8
[M+Na-2H]-	467.06430	196.9
[M]+	446.08908	202.8
[M]-	446.09018	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.09691

198.6

[M+Na]+

469.07885

204.6

[M-H]-

445.08235

203.3

[M+NH4]+

464.12345

204.3

[M+K]+

485.05279

200.2

[M+H-H2O]+

429.08689

189.6

[M+HCOO]-

491.08783

212.9

[M+CH3COO]-

505.10348

226.8

[M+Na-2H]-

467.06430

196.9

[M]+

446.08908

202.8

[M]-

446.09018

202.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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