PubChemLite - 2-[3-({[2-(aminomethyl)phenyl]methoxy}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C18H16N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C18H16N4O6S/c19-7-9-3-1-2-4-10(9)8-28-18(27)20-11-5-6-29-14(11)15-21-12(17(25)26)13(23)16(24)22-15/h1-6,23H,7-8,19H2,(H,20,27)(H,25,26)(H,21,22,24)

InChIKey

KILAAPMDWZCEBU-UHFFFAOYSA-N

Compound name

2-[3-[[2-(aminomethyl)phenyl]methoxycarbonylamino]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]+	417.08632	191.9
[M+Na]+	439.06826	198.2
[M-H]-	415.07176	196.0
[M+NH4]+	434.11286	198.6
[M+K]+	455.04220	192.6
[M+H-H2O]+	399.07630	183.2
[M+HCOO]-	461.07724	206.0
[M+CH3COO]-	475.09289	219.8
[M+Na-2H]-	437.05371	190.1
[M]+	416.07849	193.1
[M]-	416.07959	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.08632

191.9

[M+Na]+

439.06826

198.2

[M-H]-

415.07176

196.0

[M+NH4]+

434.11286

198.6

[M+K]+

455.04220

192.6

[M+H-H2O]+

399.07630

183.2

[M+HCOO]-

461.07724

206.0

[M+CH3COO]-

475.09289

219.8

[M+Na-2H]-

437.05371

190.1

[M]+

416.07849

193.1

[M]-

416.07959

193.1

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

2-[3-({[2-(aminomethyl)phenyl]methoxy}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe