CID 3017304

62049-65-4

Structural Information

Molecular Formula
C12H17Cl
SMILES
CC(C)CC1=CC=C(C=C1)C(C)Cl
InChI
InChI=1S/C12H17Cl/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10H,8H2,1-3H3
InChIKey
SPBVCQUMYJRBMD-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-4-(2-methylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

196.10188 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.109156 143.0
[M+Na]+ 219.091098 150.5
[M-H]- 195.094604 146.4
[M+NH4]+ 214.135703 163.6
[M+K]+ 235.065038 146.7
[M+H-H2O]+ 179.099140 138.3
[M+HCOO]- 241.100081 160.1
[M+CH3COO]- 255.115731 187.2
[M+Na-2H]- 217.076546 146.2
[M]+ 196.10133142 145.2
[M]- 196.10242858 145.2
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