CID 76279

2947-60-6

Structural Information

Molecular Formula
C9H9N
SMILES
CC1=CC(=CC=C1)CC#N
InChI
InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
InChIKey
WOJADIOTNFDWNQ-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

566
Patents

131.0735 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 128.0
[M+Na]+ 154.06272 141.4
[M+NH4]+ 149.10732 134.2
[M+K]+ 170.03666 131.0
[M-H]- 130.06622 123.8
[M+Na-2H]- 152.04817 133.7
[M]+ 131.07295 128.0
[M]- 131.07405 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe