CID 43370333

1-(3-bromophenyl)-4,4-dimethylpentan-3-one

Structural Information

Molecular Formula
C13H17BrO
SMILES
CC(C)(C)C(=O)CCC1=CC(=CC=C1)Br
InChI
InChI=1S/C13H17BrO/c1-13(2,3)12(15)8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3
InChIKey
PWOJPHSQPDWIPE-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-4,4-dimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0463 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05358 155.7
[M+Na]+ 291.03552 166.1
[M-H]- 267.03902 161.8
[M+NH4]+ 286.08012 176.2
[M+K]+ 307.00946 154.9
[M+H-H2O]+ 251.04356 156.0
[M+HCOO]- 313.04450 174.4
[M+CH3COO]- 327.06015 195.8
[M+Na-2H]- 289.02097 161.4
[M]+ 268.04575 175.5
[M]- 268.04685 175.5
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.