PubChemLite - Schembl3834522 (C20H14N4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C20H14N4O7S2/c25-16-15(19(27)28)22-17(23-18(16)26)12-8-32-9-13(12)21-20(29)24-33(30,31)14-7-3-5-10-4-1-2-6-11(10)14/h1-9,25H,(H,27,28)(H2,21,24,29)(H,22,23,26)

InChIKey

CMCIMXJGFXCFQD-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-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]+	487.03768	204.8
[M+Na]+	509.01962	212.1
[M-H]-	485.02312	209.8
[M+NH4]+	504.06422	209.7
[M+K]+	524.99356	205.5
[M+H-H2O]+	469.02766	197.8
[M+HCOO]-	531.02860	213.6
[M+CH3COO]-	545.04425	229.5
[M+Na-2H]-	507.00507	209.4
[M]+	486.02985	208.4
[M]-	486.03095	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.03768

204.8

[M+Na]+

509.01962

212.1

[M-H]-

485.02312

209.8

[M+NH4]+

504.06422

209.7

[M+K]+

524.99356

205.5

[M+H-H2O]+

469.02766

197.8

[M+HCOO]-

531.02860

213.6

[M+CH3COO]-

545.04425

229.5

[M+Na-2H]-

507.00507

209.4

[M]+

486.02985

208.4

[M]-

486.03095

208.4

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

Schembl3834522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe