CID 11820956

4-nitro-benzoic acid [amino-(3-chloro-benzylsulfanyl)-methylene]-hydrazide

Structural Information

Molecular Formula
C15H13ClN4O3S
SMILES
C1=CC(=CC(=C1)Cl)CS/C(=N/NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])/N
InChI
InChI=1S/C15H13ClN4O3S/c16-12-3-1-2-10(8-12)9-24-15(17)19-18-14(21)11-4-6-13(7-5-11)20(22)23/h1-8H,9H2,(H2,17,19)(H,18,21)
InChIKey
CUSPLTLYKOBTFG-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(4-nitrobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.0397 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.04698 179.1
[M+Na]+ 387.02892 183.0
[M-H]- 363.03242 185.8
[M+NH4]+ 382.07352 190.7
[M+K]+ 403.00286 173.5
[M+H-H2O]+ 347.03696 175.6
[M+HCOO]- 409.03790 196.4
[M+CH3COO]- 423.05355 212.3
[M+Na-2H]- 385.01437 182.3
[M]+ 364.03915 179.0
[M]- 364.04025 179.0
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.