CID 43140390

2-(5-bromo-2-methoxyphenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C9H7BrO4
SMILES
COC1=C(C=C(C=C1)Br)C(=O)C(=O)O
InChI
InChI=1S/C9H7BrO4/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
KXORPQBUTLEDJR-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-methoxyphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.95276 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.960036 143.1
[M+Na]+ 280.941978 154.5
[M-H]- 256.945484 148.5
[M+NH4]+ 275.986583 162.9
[M+K]+ 296.915918 144.5
[M+H-H2O]+ 240.950020 143.2
[M+HCOO]- 302.950961 162.9
[M+CH3COO]- 316.966611 189.3
[M+Na-2H]- 278.927426 148.1
[M]+ 257.95221142 163.3
[M]- 257.95330858 163.3
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

No patent data available for this compound.