CID 6183608

Nsc356128

Structural Information

Molecular Formula
C15H14N4O2S
SMILES
C/C(=N/NC(=S)NC1=CC=C(C=C1)C(=O)O)/C2=CC=CC=N2
InChI
InChI=1S/C15H14N4O2S/c1-10(13-4-2-3-9-16-13)18-19-15(22)17-12-7-5-11(6-8-12)14(20)21/h2-9H,1H3,(H,20,21)(H2,17,19,22)/b18-10-
InChIKey
GXSXJJYJTWZVGQ-ZDLGFXPLSA-N
Compound name
4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.08374 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09102 171.0
[M+Na]+ 337.07296 175.5
[M-H]- 313.07646 176.1
[M+NH4]+ 332.11756 183.0
[M+K]+ 353.04690 170.9
[M+H-H2O]+ 297.08100 161.9
[M+HCOO]- 359.08194 189.4
[M+CH3COO]- 373.09759 210.0
[M+Na-2H]- 335.05841 173.7
[M]+ 314.08319 169.9
[M]- 314.08429 169.9
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.