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]+ 241.022256 146.3
[M+Na]+ 263.004198 156.7
[M-H]- 239.007704 152.5
[M+NH4]+ 258.048803 167.6
[M+K]+ 278.978138 146.1
[M+H-H2O]+ 223.012240 146.4
[M+HCOO]- 285.013181 166.1
[M+CH3COO]- 299.028831 191.3
[M+Na-2H]- 260.989646 151.3
[M]+ 240.01443142 165.3
[M]- 240.01552858 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