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 142.7
[M+Na]+ 219.09110 151.0
[M-H]- 195.09460 146.5
[M+NH4]+ 214.13570 163.6
[M+K]+ 235.06504 147.3
[M+H-H2O]+ 179.09914 138.5
[M+HCOO]- 241.10008 159.3
[M+CH3COO]- 255.11573 186.0
[M+Na-2H]- 217.07655 147.8
[M]+ 196.10133 145.0
[M]- 196.10243 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