CID 2324770

2-bromo-1-(4-tert-butylphenyl)ethan-1-one

Structural Information

Molecular Formula
C12H15BrO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C12H15BrO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
InChIKey
GCJWEWNNECJKPG-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-tert-butylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

254.03062 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03790 150.9
[M+Na]+ 277.01984 161.8
[M-H]- 253.02334 157.3
[M+NH4]+ 272.06444 172.0
[M+K]+ 292.99378 150.9
[M+H-H2O]+ 237.02788 151.5
[M+HCOO]- 299.02882 170.0
[M+CH3COO]- 313.04447 193.0
[M+Na-2H]- 275.00529 157.2
[M]+ 254.03007 170.4
[M]- 254.03117 170.4
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