CID 116486561

3-(4-bromo-2-chlorophenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C9H6BrClO3
SMILES
C1=CC(=C(C=C1Br)Cl)CC(=O)C(=O)O
InChI
InChI=1S/C9H6BrClO3/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4H,3H2,(H,13,14)
InChIKey
RRGXNWCHRDRGEA-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-chlorophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.91888 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.92616 144.8
[M+Na]+ 298.90810 157.5
[M-H]- 274.91160 150.3
[M+NH4]+ 293.95270 165.0
[M+K]+ 314.88204 144.8
[M+H-H2O]+ 258.91614 146.1
[M+HCOO]- 320.91708 160.2
[M+CH3COO]- 334.93273 190.9
[M+Na-2H]- 296.89355 149.6
[M]+ 275.91833 165.6
[M]- 275.91943 165.6
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

No patent data available for this compound.