CID 11820954

2,4-dichloro-benzoic acid [amino-(3-chloro-benzylsulfanyl)-methylene]-hydrazide

Structural Information

Molecular Formula
C15H12Cl3N3OS
SMILES
C1=CC(=CC(=C1)Cl)CS/C(=N/NC(=O)C2=C(C=C(C=C2)Cl)Cl)/N
InChI
InChI=1S/C15H12Cl3N3OS/c16-10-3-1-2-9(6-10)8-23-15(19)21-20-14(22)12-5-4-11(17)7-13(12)18/h1-7H,8H2,(H2,19,21)(H,20,22)
InChIKey
FBGAKCDPNNMGTA-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(2,4-dichlorobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.97665 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.98393 183.6
[M+Na]+ 409.96587 191.3
[M-H]- 385.96937 189.6
[M+NH4]+ 405.01047 196.9
[M+K]+ 425.93981 183.8
[M+H-H2O]+ 369.97391 178.5
[M+HCOO]- 431.97485 189.9
[M+CH3COO]- 445.99050 221.2
[M+Na-2H]- 407.95132 182.7
[M]+ 386.97610 187.6
[M]- 386.97720 187.6
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.