CID 15761

2-phenylpropanenitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1644
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 128.6
[M+Na]+ 154.06272 138.1
[M-H]- 130.06622 132.0
[M+NH4]+ 149.10732 148.4
[M+K]+ 170.03666 135.3
[M+H-H2O]+ 114.07076 116.8
[M+HCOO]- 176.07170 148.7
[M+CH3COO]- 190.08735 186.6
[M+Na-2H]- 152.04817 135.2
[M]+ 131.07295 123.0
[M]- 131.07405 123.0
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