PubChemLite - Nsc660009 (C15H12N6O5S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=S)/N=C/C2=C(NC(=O)NC2=O)O)S(=O)(=O)NC3=NC=CS3

InChI

InChI=1S/C15H12N6O5S3/c22-11-10(12(23)20-13(24)19-11)7-17-14(27)18-8-1-3-9(4-2-8)29(25,26)21-15-16-5-6-28-15/h1-7H,(H,16,21)(H,18,27)(H3,19,20,22,23,24)/b17-7+

InChIKey

NHAMOJJZIQELHK-REZTVBANSA-N

Compound name

(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

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]+	453.01042	197.5
[M+Na]+	474.99236	205.1
[M-H]-	450.99586	200.2
[M+NH4]+	470.03696	202.1
[M+K]+	490.96630	194.3
[M+H-H2O]+	435.00040	190.4
[M+HCOO]-	497.00134	203.0
[M+CH3COO]-	511.01699	223.3
[M+Na-2H]-	472.97781	201.3
[M]+	452.00259	196.1
[M]-	452.00369	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.01042

197.5

[M+Na]+

474.99236

205.1

[M-H]-

450.99586

200.2

[M+NH4]+

470.03696

202.1

[M+K]+

490.96630

194.3

[M+H-H2O]+

435.00040

190.4

[M+HCOO]-

497.00134

203.0

[M+CH3COO]-

511.01699

223.3

[M+Na-2H]-

472.97781

201.3

[M]+

452.00259

196.1

[M]-

452.00369

196.1

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

Nsc660009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe