CID 229661

1-(4-tert-butylphenyl)-2-chloroethan-1-one

Structural Information

Molecular Formula
C12H15ClO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCl
InChI
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
InChIKey
LTHPBRNHHJIQME-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

210.08115 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.088426 144.9
[M+Na]+ 233.070368 153.4
[M-H]- 209.073874 148.7
[M+NH4]+ 228.114973 165.1
[M+K]+ 249.044308 149.6
[M+H-H2O]+ 193.078410 140.5
[M+HCOO]- 255.079351 161.9
[M+CH3COO]- 269.095001 187.0
[M+Na-2H]- 231.055816 149.9
[M]+ 210.08060142 147.9
[M]- 210.08169858 147.9
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