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

46
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 151.2
[M+Na]+ 292.97839 161.0
[M-H]- 268.98189 155.9
[M+NH4]+ 288.02299 170.3
[M+K]+ 308.95233 149.9
[M+H-H2O]+ 252.98643 150.9
[M+HCOO]- 314.98737 170.1
[M+CH3COO]- 329.00302 191.8
[M+Na-2H]- 290.96384 155.6
[M]+ 269.98862 170.3
[M]- 269.98972 170.3
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