CID 12581

3-phenylpropionitrile

Structural Information

Molecular Formula
C9H9N
SMILES
C1=CC=C(C=C1)CCC#N
InChI
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKey
ACRWYXSKEHUQDB-UHFFFAOYSA-N
Compound name
3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

2381
Patents

131.0735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 127.2
[M+Na]+ 154.06272 137.0
[M-H]- 130.06622 130.5
[M+NH4]+ 149.10732 147.1
[M+K]+ 170.03666 133.8
[M+H-H2O]+ 114.07076 115.3
[M+HCOO]- 176.07170 148.2
[M+CH3COO]- 190.08735 185.9
[M+Na-2H]- 152.04817 135.0
[M]+ 131.07295 122.2
[M]- 131.07405 122.2
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