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]+ 197.10916 144.4
[M+Na]+ 219.09110 158.5
[M+NH4]+ 214.13570 154.2
[M+K]+ 235.06504 151.0
[M-H]- 195.09460 147.1
[M+Na-2H]- 217.07655 151.9
[M]+ 196.10133 147.7
[M]- 196.10243 147.7
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