CID 25800

Alpha-methylmercaptohippuronitrile

Structural Information

Molecular Formula

C₁₀H₁₀N₂OS

SMILES

CSC(C#N)NC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H10N2OS/c1-14-9(7-11)12-10(13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)

InChIKey

PIWOOBRDXRKMQO-UHFFFAOYSA-N

Compound name

N-[cyano(methylsulfanyl)methyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.05139 Da
Monoisotopic Mass: 1.8
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]+	207.058666	151.4
[M+Na]+	229.040608	159.7
[M-H]-	205.044114	154.9
[M+NH4]+	224.085213	168.5
[M+K]+	245.014548	156.8
[M+H-H2O]+	189.048650	138.6
[M+HCOO]-	251.049591	166.2
[M+CH3COO]-	265.065241	198.1
[M+Na-2H]-	227.026056	153.3
[M]+	206.05084142	147.2
[M]-	206.05193858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.