CID 69989

2,4-dimethylbenzyl chloride

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

547
Patents

154.05493 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.062206 128.3
[M+Na]+ 177.044148 138.5
[M-H]- 153.047654 132.4
[M+NH4]+ 172.088753 151.0
[M+K]+ 193.018088 134.7
[M+H-H2O]+ 137.052190 124.3
[M+HCOO]- 199.053131 148.3
[M+CH3COO]- 213.068781 177.6
[M+Na-2H]- 175.029596 134.9
[M]+ 154.05438142 130.9
[M]- 154.05547858 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