CID 11128434

1-bromo-5-phenylpentan-2-one

Structural Information

Molecular Formula
C11H13BrO
SMILES
C1=CC=C(C=C1)CCCC(=O)CBr
InChI
InChI=1S/C11H13BrO/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
RGJPQUCDJWZKRW-UHFFFAOYSA-N
Compound name
1-bromo-5-phenylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

240.01498 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.022256 146.8
[M+Na]+ 263.004198 156.7
[M-H]- 239.007704 152.6
[M+NH4]+ 258.048803 167.9
[M+K]+ 278.978138 145.6
[M+H-H2O]+ 223.012240 146.8
[M+HCOO]- 285.013181 167.7
[M+CH3COO]- 299.028831 189.5
[M+Na-2H]- 260.989646 153.6
[M]+ 240.01443142 166.1
[M]- 240.01552858 166.1
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