CID 3067256

4-(4-bromophenyl)-4-oxo-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C10H9BrO4
SMILES
C1=CC(=CC=C1C(=O)CC(C(=O)O)O)Br
InChI
InChI=1S/C10H9BrO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
InChIKey
ADUIVVOYSJOWHK-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

271.9684 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 150.1
[M+Na]+ 294.95762 159.4
[M-H]- 270.96112 153.6
[M+NH4]+ 290.00222 168.2
[M+K]+ 310.93156 148.7
[M+H-H2O]+ 254.96566 149.9
[M+HCOO]- 316.96660 167.0
[M+CH3COO]- 330.98225 189.5
[M+Na-2H]- 292.94307 153.3
[M]+ 271.96785 167.8
[M]- 271.96895 167.8
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