CID 14461041

1-tert-butyl-4-(1-chloroethyl)benzene

Structural Information

Molecular Formula
C12H17Cl
SMILES
CC(C1=CC=C(C=C1)C(C)(C)C)Cl
InChI
InChI=1S/C12H17Cl/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3
InChIKey
CVOBIOVONMMYGZ-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-(1-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

196.10188 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.109156 142.7
[M+Na]+ 219.091098 151.0
[M-H]- 195.094604 146.5
[M+NH4]+ 214.135703 163.6
[M+K]+ 235.065038 147.3
[M+H-H2O]+ 179.099140 138.5
[M+HCOO]- 241.100081 159.3
[M+CH3COO]- 255.115731 186.0
[M+Na-2H]- 217.076546 147.8
[M]+ 196.10133142 145.0
[M]- 196.10242858 145.0
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