CID 3839683

89278-07-9

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]+ 192.084146 147.0
[M+Na]+ 214.066088 155.8
[M-H]- 190.069594 150.8
[M+NH4]+ 209.110693 165.2
[M+K]+ 230.040028 152.7
[M+H-H2O]+ 174.074130 134.7
[M+HCOO]- 236.075071 160.5
[M+CH3COO]- 250.090721 196.1
[M+Na-2H]- 212.051536 148.4
[M]+ 191.07632142 143.5
[M]- 191.07741858 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.