CID 54594236

1-(2-bromophenyl)-3-methylbutan-2-one

Structural Information

Molecular Formula
C11H13BrO
SMILES
CC(C)C(=O)CC1=CC=CC=C1Br
InChI
InChI=1S/C11H13BrO/c1-8(2)11(13)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3
InChIKey
IJRSZQIHTBURHH-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

240.01498 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02226 146.3
[M+Na]+ 263.00420 156.7
[M-H]- 239.00770 152.5
[M+NH4]+ 258.04880 167.6
[M+K]+ 278.97814 146.1
[M+H-H2O]+ 223.01224 146.4
[M+HCOO]- 285.01318 166.1
[M+CH3COO]- 299.02883 191.3
[M+Na-2H]- 260.98965 151.3
[M]+ 240.01443 165.3
[M]- 240.01553 165.3
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

patents stripe