CID 3839683

Butanenitrile, 3-methyl-2-(phenylthio)-

Structural Information

Molecular Formula
C11H13NS
SMILES
CC(C)C(C#N)SC1=CC=CC=C1
InChI
InChI=1S/C11H13NS/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKey
YNWVOJRXOQBHOY-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylsulfanylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.07687 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08415 147.0
[M+Na]+ 214.06609 155.8
[M-H]- 190.06959 150.8
[M+NH4]+ 209.11069 165.2
[M+K]+ 230.04003 152.7
[M+H-H2O]+ 174.07413 134.7
[M+HCOO]- 236.07507 160.5
[M+CH3COO]- 250.09072 196.1
[M+Na-2H]- 212.05154 148.4
[M]+ 191.07632 143.5
[M]- 191.07742 143.5
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.