CID 8794

Phenylacetonitrile

Structural Information

Molecular Formula
C8H7N
SMILES
C1=CC=C(C=C1)CC#N
InChI
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
SUSQOBVLVYHIEX-UHFFFAOYSA-N
Compound name
2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

128
References

27634
Patents

117.057846 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 123.2
[M+Na]+ 140.047064 133.3
[M-H]- 116.050570 126.6
[M+NH4]+ 135.091669 143.5
[M+K]+ 156.021004 130.3
[M+H-H2O]+ 100.055106 111.5
[M+HCOO]- 162.056047 144.5
[M+CH3COO]- 176.071697 183.1
[M+Na-2H]- 138.032512 131.5
[M]+ 117.05729742 117.8
[M]- 117.05839458 117.8
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