PubChemLite - 2-[4-[[3-(aminomethyl)phenyl]sulfonylcarbamoylamino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C17H15N5O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)CN

InChI

InChI=1S/C17H15N5O7S2/c18-5-8-2-1-3-9(4-8)31(28,29)22-17(27)19-11-7-30-6-10(11)14-20-12(16(25)26)13(23)15(24)21-14/h1-4,6-7,23H,5,18H2,(H,25,26)(H2,19,22,27)(H,20,21,24)

InChIKey

IVMPWDPUWMOZSO-UHFFFAOYSA-N

Compound name

2-[4-[[3-(aminomethyl)phenyl]sulfonylcarbamoylamino]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]+	466.04858	199.5
[M+Na]+	488.03052	204.7
[M-H]-	464.03402	202.7
[M+NH4]+	483.07512	203.6
[M+K]+	504.00446	198.2
[M+H-H2O]+	448.03856	191.8
[M+HCOO]-	510.03950	208.1
[M+CH3COO]-	524.05515	228.3
[M+Na-2H]-	486.01597	200.9
[M]+	465.04075	199.7
[M]-	465.04185	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.04858

199.5

[M+Na]+

488.03052

204.7

[M-H]-

464.03402

202.7

[M+NH4]+

483.07512

203.6

[M+K]+

504.00446

198.2

[M+H-H2O]+

448.03856

191.8

[M+HCOO]-

510.03950

208.1

[M+CH3COO]-

524.05515

228.3

[M+Na-2H]-

486.01597

200.9

[M]+

465.04075

199.7

[M]-

465.04185

199.7

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

2-[4-[[3-(aminomethyl)phenyl]sulfonylcarbamoylamino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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