PubChemLite - Schembl13647158 (C17H14N4O7S2)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)NC(=N1)C2=CSC=C2NC(=O)NS(=O)(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C17H14N4O7S2/c1-28-16(24)12-13(22)15(23)20-14(19-12)10-7-29-8-11(10)18-17(25)21-30(26,27)9-5-3-2-4-6-9/h2-8,22H,1H3,(H2,18,21,25)(H,19,20,23)

InChIKey

CHORXSMNAZHBNA-UHFFFAOYSA-N

Compound name

methyl 2-[4-(benzenesulfonylcarbamoylamino)thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

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]+	451.03768	198.4
[M+Na]+	473.01962	204.8
[M-H]-	449.02312	203.5
[M+NH4]+	468.06422	204.4
[M+K]+	488.99356	199.0
[M+H-H2O]+	433.02766	190.7
[M+HCOO]-	495.02860	208.4
[M+CH3COO]-	509.04425	222.7
[M+Na-2H]-	471.00507	200.2
[M]+	450.02985	201.6
[M]-	450.03095	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.03768

198.4

[M+Na]+

473.01962

204.8

[M-H]-

449.02312

203.5

[M+NH4]+

468.06422

204.4

[M+K]+

488.99356

199.0

[M+H-H2O]+

433.02766

190.7

[M+HCOO]-

495.02860

208.4

[M+CH3COO]-

509.04425

222.7

[M+Na-2H]-

471.00507

200.2

[M]+

450.02985

201.6

[M]-

450.03095

201.6

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

Schembl13647158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe