CID 2757845

3-(4-chlorophenyl)propionitrile

Structural Information

Molecular Formula
C9H8ClN
SMILES
C1=CC(=CC=C1CCC#N)Cl
InChI
InChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKey
PVNUPDOGDDNZBB-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

165.03453 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 132.9
[M+Na]+ 188.023748 144.4
[M-H]- 164.027254 136.3
[M+NH4]+ 183.068353 152.6
[M+K]+ 203.997688 139.2
[M+H-H2O]+ 148.031790 122.0
[M+HCOO]- 210.032731 149.8
[M+CH3COO]- 224.048381 190.2
[M+Na-2H]- 186.009196 139.6
[M]+ 165.03398142 130.0
[M]- 165.03507858 130.0
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