CID 68087

2,3,4,5,6-pentamethylbenzyl chloride

Structural Information

Molecular Formula
C12H17Cl
SMILES
CC1=C(C(=C(C(=C1C)C)CCl)C)C
InChI
InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3
InChIKey
CXUAEBDTJFKMBV-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2,3,4,5,6-pentamethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

999
Patents

196.10188 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.109156 139.6
[M+Na]+ 219.091098 151.3
[M-H]- 195.094604 144.3
[M+NH4]+ 214.135703 161.6
[M+K]+ 235.065038 146.9
[M+H-H2O]+ 179.099140 135.8
[M+HCOO]- 241.100081 158.6
[M+CH3COO]- 255.115731 190.1
[M+Na-2H]- 217.076546 142.6
[M]+ 196.10133142 144.5
[M]- 196.10242858 144.5
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