CID 88034

19387-83-8

Structural Information

Molecular Formula
C13H19Cl
SMILES
CC1=CC(=CC(=C1CCl)C)C(C)(C)C
InChI
InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3
InChIKey
SELSXVIZHNFFRV-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-(chloromethyl)-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

210.11752 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.12480 146.2
[M+Na]+ 233.10674 156.1
[M-H]- 209.11024 150.4
[M+NH4]+ 228.15134 167.2
[M+K]+ 249.08068 151.8
[M+H-H2O]+ 193.11478 142.2
[M+HCOO]- 255.11572 163.4
[M+CH3COO]- 269.13137 190.5
[M+Na-2H]- 231.09219 150.6
[M]+ 210.11697 150.2
[M]- 210.11807 150.2
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

patents stripe