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]+ 276.926156 144.8
[M+Na]+ 298.908098 157.5
[M-H]- 274.911604 150.3
[M+NH4]+ 293.952703 165.0
[M+K]+ 314.882038 144.8
[M+H-H2O]+ 258.916140 146.1
[M+HCOO]- 320.917081 160.2
[M+CH3COO]- 334.932731 190.9
[M+Na-2H]- 296.893546 149.6
[M]+ 275.91833142 165.6
[M]- 275.91942858 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.