CID 69152

2-(chloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
C1=CC=C(C(=C1)CCl)C#N
InChI
InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey
ZSHNOXOGXHXLAV-UHFFFAOYSA-N
Compound name
2-(chloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

437
Patents

151.01888 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.026156 128.9
[M+Na]+ 174.008098 140.8
[M-H]- 150.011604 132.5
[M+NH4]+ 169.052703 149.1
[M+K]+ 189.982038 135.8
[M+H-H2O]+ 134.016140 118.2
[M+HCOO]- 196.017081 146.1
[M+CH3COO]- 210.032731 187.5
[M+Na-2H]- 171.993546 136.1
[M]+ 151.01833142 125.6
[M]- 151.01942858 125.6
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