CID 11820949

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

Structural Information

Molecular Formula
C15H13Cl2N3OS
SMILES
C1=CC(=CC(=C1)Cl)CS/C(=N/NC(=O)C2=CC=C(C=C2)Cl)/N
InChI
InChI=1S/C15H13Cl2N3OS/c16-12-6-4-11(5-7-12)14(21)19-20-15(18)22-9-10-2-1-3-13(17)8-10/h1-8H,9H2,(H2,18,20)(H,19,21)
InChIKey
LYEDJYCOYSAZCS-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.01562 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02290 177.9
[M+Na]+ 376.00484 185.0
[M-H]- 352.00834 184.8
[M+NH4]+ 371.04944 192.2
[M+K]+ 391.97878 177.8
[M+H-H2O]+ 336.01288 171.6
[M+HCOO]- 398.01382 189.6
[M+CH3COO]- 412.02947 215.6
[M+Na-2H]- 373.99029 178.7
[M]+ 353.01507 181.2
[M]- 353.01617 181.2
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.