CID 43175830

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

Structural Information

Molecular Formula
C13H17BrO
SMILES
CC(C)(C)C(=O)CCC1=CC=CC=C1Br
InChI
InChI=1S/C13H17BrO/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKey
KYYOFMHRKRNDOY-UHFFFAOYSA-N
Compound name
1-(2-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]+ 269.053576 155.7
[M+Na]+ 291.035518 166.1
[M-H]- 267.039024 161.8
[M+NH4]+ 286.080123 176.2
[M+K]+ 307.009458 154.9
[M+H-H2O]+ 251.043560 156.0
[M+HCOO]- 313.044501 174.4
[M+CH3COO]- 327.060151 195.8
[M+Na-2H]- 289.020966 161.4
[M]+ 268.04575142 175.5
[M]- 268.04684858 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

literature stripe

Patent stripe

No patent data available for this compound.