CID 11820942

Benzoic acid [amino-(3-chloro-benzylsulfanyl)-methylene]-hydrazide

Structural Information

Molecular Formula
C15H14ClN3OS
SMILES
C1=CC=C(C=C1)C(=O)N/N=C(\N)/SCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H14ClN3OS/c16-13-8-4-5-11(9-13)10-21-15(17)19-18-14(20)12-6-2-1-3-7-12/h1-9H,10H2,(H2,17,19)(H,18,20)
InChIKey
FEFHDQCAAIEBAH-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-benzamidocarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.0546 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06188 171.7
[M+Na]+ 342.04382 177.7
[M-H]- 318.04732 178.9
[M+NH4]+ 337.08842 186.6
[M+K]+ 358.01776 171.5
[M+H-H2O]+ 302.05186 164.1
[M+HCOO]- 364.05280 188.4
[M+CH3COO]- 378.06845 210.4
[M+Na-2H]- 340.02927 173.9
[M]+ 319.05405 173.2
[M]- 319.05515 173.2
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.