CID 11093

2-methylbenzyl chloride

Structural Information

Molecular Formula
C8H9Cl
SMILES
CC1=CC=CC=C1CCl
InChI
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
InChIKey
VQRBXYBBGHOGFT-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

2517
Patents

140.03928 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.046556 124.3
[M+Na]+ 163.028498 134.0
[M-H]- 139.032004 128.2
[M+NH4]+ 158.073103 147.3
[M+K]+ 179.002438 130.4
[M+H-H2O]+ 123.036540 120.2
[M+HCOO]- 185.037481 144.7
[M+CH3COO]- 199.053131 173.5
[M+Na-2H]- 161.013946 132.2
[M]+ 140.03873142 126.2
[M]- 140.03982858 126.2
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