CID 11820945

4-methyl-benzoic acid (allylsulfanyl-amino-methylene)-hydrazide

Structural Information

Molecular Formula

C₁₂H₁₅N₃OS

SMILES

CC1=CC=C(C=C1)C(=O)N/N=C(\N)/SCC=C

InChI

InChI=1S/C12H15N3OS/c1-3-8-17-12(13)15-14-11(16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,13,15)(H,14,16)

InChIKey

ZMJQWXGEUCKNIK-UHFFFAOYSA-N

Compound name

prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.09358 Da
Monoisotopic Mass: 2.5
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]+	250.100856	157.3
[M+Na]+	272.082798	162.6
[M-H]-	248.086304	161.4
[M+NH4]+	267.127403	174.4
[M+K]+	288.056738	158.7
[M+H-H2O]+	232.090840	149.6
[M+HCOO]-	294.091781	177.8
[M+CH3COO]-	308.107431	201.2
[M+Na-2H]-	270.068246	158.3
[M]+	249.09303142	157.0
[M]-	249.09412858	157.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.