CID 53417931

2-bromo-4-(methoxycarbonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.95276 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 142.8
[M+Na]+ 280.94198 145.1
[M+NH4]+ 275.98658 146.0
[M+K]+ 296.91592 147.2
[M-H]- 256.94548 141.5
[M+Na-2H]- 278.92743 144.7
[M]+ 257.95221 141.3
[M]- 257.95331 141.3
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

No patent data available for this compound.