CID 3865535

4-chloro-3-methylbenzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
CC1=C(C=CC(=C1)C#N)Cl
InChI
InChI=1S/C8H6ClN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
InChIKey
SQISNVXBYZWWBC-UHFFFAOYSA-N
Compound name
4-chloro-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

151.01888 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.026156 128.3
[M+Na]+ 174.008098 141.0
[M-H]- 150.011604 132.3
[M+NH4]+ 169.052703 148.8
[M+K]+ 189.982038 136.2
[M+H-H2O]+ 134.016140 117.9
[M+HCOO]- 196.017081 145.5
[M+CH3COO]- 210.032731 188.5
[M+Na-2H]- 171.993546 134.9
[M]+ 151.01833142 125.4
[M]- 151.01942858 125.4
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