CID 132342026

4-(chloromethyl)-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C10H10ClN
SMILES
CC1=CC(=CC(=C1CCl)C)C#N
InChI
InChI=1S/C10H10ClN/c1-7-3-9(6-12)4-8(2)10(7)5-11/h3-4H,5H2,1-2H3
InChIKey
CDMBTBOBNPLDCE-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05017 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.05745 135.7
[M+Na]+ 202.03939 148.5
[M-H]- 178.04289 139.8
[M+NH4]+ 197.08399 155.6
[M+K]+ 218.01333 143.3
[M+H-H2O]+ 162.04743 125.3
[M+HCOO]- 224.04837 152.4
[M+CH3COO]- 238.06402 194.9
[M+Na-2H]- 200.02484 140.8
[M]+ 179.04962 133.9
[M]- 179.05072 133.9
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

No patent data available for this compound.