CID 10464681

3-(3-chlorophenyl)propanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

165.03453 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

patents stripe