CID 11820947

4-chloro-benzoic acid (amino-methylsulfanyl-methylene)-hydrazide

Structural Information

Molecular Formula
C9H10ClN3OS
SMILES
CS/C(=N/NC(=O)C1=CC=C(C=C1)Cl)/N
InChI
InChI=1S/C9H10ClN3OS/c1-15-9(11)13-12-8(14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,13)(H,12,14)
InChIKey
SCIAONWTDGXUMI-UHFFFAOYSA-N
Compound name
methyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.02332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.03060 151.6
[M+Na]+ 266.01254 158.5
[M-H]- 242.01604 156.2
[M+NH4]+ 261.05714 169.9
[M+K]+ 281.98648 154.2
[M+H-H2O]+ 226.02058 145.6
[M+HCOO]- 288.02152 168.5
[M+CH3COO]- 302.03717 196.7
[M+Na-2H]- 263.99799 153.6
[M]+ 243.02277 153.0
[M]- 243.02387 153.0
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.