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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05867 151.4
[M+Na]+ 229.04061 159.7
[M-H]- 205.04411 154.9
[M+NH4]+ 224.08521 168.5
[M+K]+ 245.01455 156.8
[M+H-H2O]+ 189.04865 138.6
[M+HCOO]- 251.04959 166.2
[M+CH3COO]- 265.06524 198.1
[M+Na-2H]- 227.02606 153.3
[M]+ 206.05084 147.2
[M]- 206.05194 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.