CID 69987

2,5-dimethylbenzyl chloride

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC1=CC(=C(C=C1)C)CCl
InChI
InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
InChIKey
PECXPZGFZFGDRD-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

745
Patents

154.05493 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 128.3
[M+Na]+ 177.04415 138.5
[M-H]- 153.04765 132.4
[M+NH4]+ 172.08875 151.0
[M+K]+ 193.01809 134.7
[M+H-H2O]+ 137.05219 124.3
[M+HCOO]- 199.05313 148.3
[M+CH3COO]- 213.06878 177.6
[M+Na-2H]- 175.02960 134.9
[M]+ 154.05438 130.9
[M]- 154.05548 130.9
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