CID 70127

4-(chloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
C1=CC(=CC=C1CCl)C#N
InChI
InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
InChIKey
LOQLDQJTSMKBJU-UHFFFAOYSA-N
Compound name
4-(chloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1305
Patents

151.01888 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 128.9
[M+Na]+ 174.00810 140.8
[M-H]- 150.01160 132.5
[M+NH4]+ 169.05270 149.1
[M+K]+ 189.98204 135.8
[M+H-H2O]+ 134.01614 118.2
[M+HCOO]- 196.01708 146.1
[M+CH3COO]- 210.03273 187.5
[M+Na-2H]- 171.99355 136.1
[M]+ 151.01833 125.6
[M]- 151.01943 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