CID 598758

3-(4-bromophenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C9H7BrO3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)Br
InChI
InChI=1S/C9H7BrO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
YTWLYEKOUUEZEF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

241.95786 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 141.8
[M+Na]+ 264.94708 152.5
[M-H]- 240.95058 146.9
[M+NH4]+ 259.99168 162.0
[M+K]+ 280.92102 141.9
[M+H-H2O]+ 224.95512 142.0
[M+HCOO]- 286.95606 161.4
[M+CH3COO]- 300.97171 186.2
[M+Na-2H]- 262.93253 147.3
[M]+ 241.95731 160.3
[M]- 241.95841 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe