CID 255272

2-chloro-3-phenyl-propionitrile

Structural Information

Molecular Formula
C9H8ClN
SMILES
C1=CC=C(C=C1)CC(C#N)Cl
InChI
InChI=1S/C9H8ClN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKey
ZUPBNBYEVVGQKK-UHFFFAOYSA-N
Compound name
2-chloro-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

165.03453 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 134.5
[M+Na]+ 188.023748 145.0
[M-H]- 164.027254 137.7
[M+NH4]+ 183.068353 153.9
[M+K]+ 203.997688 140.0
[M+H-H2O]+ 148.031790 123.4
[M+HCOO]- 210.032731 150.5
[M+CH3COO]- 224.048381 190.0
[M+Na-2H]- 186.009196 140.7
[M]+ 165.03398142 130.7
[M]- 165.03507858 130.7
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