CID 3758320

Nsc34781

Structural Information

Molecular Formula
C14H12N4O4S
SMILES
C1=CC(=C(C=C1NC(=S)NNC(=O)C2=CC=NC=C2)O)C(=O)O
InChI
InChI=1S/C14H12N4O4S/c19-11-7-9(1-2-10(11)13(21)22)16-14(23)18-17-12(20)8-3-5-15-6-4-8/h1-7,19H,(H,17,20)(H,21,22)(H2,16,18,23)
InChIKey
AJSKGTJKGASDBU-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

332.05792 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06520 172.3
[M+Na]+ 355.04714 176.7
[M-H]- 331.05064 175.0
[M+NH4]+ 350.09174 182.2
[M+K]+ 371.02108 172.1
[M+H-H2O]+ 315.05518 163.7
[M+HCOO]- 377.05612 188.4
[M+CH3COO]- 391.07177 207.9
[M+Na-2H]- 353.03259 174.3
[M]+ 332.05737 170.3
[M]- 332.05847 170.3
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.