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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	350.072476	179.4
[M+Na]+	372.054418	185.5
[M-H]-	348.057924	186.7
[M+NH4]+	367.099023	193.2
[M+K]+	388.028358	179.8
[M+H-H2O]+	332.062460	171.6
[M+HCOO]-	394.063401	195.9
[M+CH3COO]-	408.079051	216.7
[M+Na-2H]-	370.039866	180.6
[M]+	349.06465142	183.0
[M]-	349.06574858	183.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.