CID 155943949

2-(4-bromophenyl)-3,3-dimethylcyclobutan-1-one

Structural Information

Molecular Formula
C12H13BrO
SMILES
CC1(CC(=O)C1C2=CC=C(C=C2)Br)C
InChI
InChI=1S/C12H13BrO/c1-12(2)7-10(14)11(12)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3
InChIKey
JWWCMBDHAQJVAD-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-3,3-dimethylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.01498 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02226 137.8
[M+Na]+ 275.00420 149.4
[M-H]- 251.00770 147.6
[M+NH4]+ 270.04880 155.1
[M+K]+ 290.97814 141.4
[M+H-H2O]+ 235.01224 134.7
[M+HCOO]- 297.01318 158.0
[M+CH3COO]- 311.02883 195.4
[M+Na-2H]- 272.98965 144.9
[M]+ 252.01443 164.5
[M]- 252.01553 164.5
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

No patent data available for this compound.