CID 13311991

5-(4-bromophenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C11H11BrO3
SMILES
C1=CC(=CC=C1C(=O)CCCC(=O)O)Br
InChI
InChI=1S/C11H11BrO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
InChIKey
YWKKQTFYOQBCBE-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

269.98917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.99645 149.2
[M+Na]+ 292.97839 151.2
[M+NH4]+ 288.02299 152.6
[M+K]+ 308.95233 152.2
[M-H]- 268.98189 148.2
[M+Na-2H]- 290.96384 151.2
[M]+ 269.98862 147.8
[M]- 269.98972 147.8
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