CID 3000578

Mls002667501

Structural Information

Molecular Formula
C19H16N4O4S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C19H16N4O4S2/c24-18(25)13-4-6-14(7-5-13)21-19(28)22-15-8-10-16(11-9-15)29(26,27)23-17-3-1-2-12-20-17/h1-12H,(H,20,23)(H,24,25)(H2,21,22,28)
InChIKey
USKLIJOJKWFTOA-UHFFFAOYSA-N
Compound name
4-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

428.0613 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.06858 193.6
[M+Na]+ 451.05052 198.1
[M-H]- 427.05402 199.5
[M+NH4]+ 446.09512 199.9
[M+K]+ 467.02446 190.5
[M+H-H2O]+ 411.05856 184.3
[M+HCOO]- 473.05950 205.0
[M+CH3COO]- 487.07515 225.1
[M+Na-2H]- 449.03597 198.5
[M]+ 428.06075 192.9
[M]- 428.06185 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.