CID 11820951

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

Structural Information

Molecular Formula
C16H16ClN3O2S
SMILES
COC1=CC=C(C=C1)C(=O)N/N=C(\N)/SCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H16ClN3O2S/c1-22-14-7-5-12(6-8-14)15(21)19-20-16(18)23-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3,(H2,18,20)(H,19,21)
InChIKey
PFSTXFPZRLNMFH-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(4-methoxybenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.0652 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07248 179.4
[M+Na]+ 372.05442 185.5
[M-H]- 348.05792 186.7
[M+NH4]+ 367.09902 193.2
[M+K]+ 388.02836 179.8
[M+H-H2O]+ 332.06246 171.6
[M+HCOO]- 394.06340 195.9
[M+CH3COO]- 408.07905 216.7
[M+Na-2H]- 370.03987 180.6
[M]+ 349.06465 183.0
[M]- 349.06575 183.0
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.