CID 62302644

4-methyl-2-(methylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC(=C(C=C1)C#N)SC
InChI
InChI=1S/C9H9NS/c1-7-3-4-8(6-10)9(5-7)11-2/h3-5H,1-2H3
InChIKey
FSODMGVSRYWODX-UHFFFAOYSA-N
Compound name
4-methyl-2-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.04558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 129.0
[M+Na]+ 186.03480 142.1
[M+NH4]+ 181.07940 135.5
[M+K]+ 202.00874 130.5
[M-H]- 162.03830 125.1
[M+Na-2H]- 184.02025 134.0
[M]+ 163.04503 129.5
[M]- 163.04613 129.5
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.