CID 135467687

Nsc660018

Structural Information

Molecular Formula
C12H11N5O5S2
SMILES
C1=CC(=CC=C1NC(=S)/N=C/C2=C(NC(=O)NC2=O)O)S(=O)(=O)N
InChI
InChI=1S/C12H11N5O5S2/c13-24(21,22)7-3-1-6(2-4-7)15-12(23)14-5-8-9(18)16-11(20)17-10(8)19/h1-5H,(H,15,23)(H2,13,21,22)(H3,16,17,18,19,20)/b14-5+
InChIKey
PTTTYIPUGQEGEQ-LHHJGKSTSA-N
Compound name
(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.02017 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.02745 179.0
[M+Na]+ 392.00939 186.6
[M-H]- 368.01289 179.9
[M+NH4]+ 387.05399 186.3
[M+K]+ 407.98333 177.8
[M+H-H2O]+ 352.01743 171.0
[M+HCOO]- 414.01837 189.0
[M+CH3COO]- 428.03402 211.1
[M+Na-2H]- 389.99484 181.9
[M]+ 369.01962 177.0
[M]- 369.02072 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.