CID 23076841

5-bromo-2-(methoxycarbonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

257.95276 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 143.3
[M+Na]+ 280.94198 154.8
[M-H]- 256.94548 148.8
[M+NH4]+ 275.98658 163.2
[M+K]+ 296.91592 144.8
[M+H-H2O]+ 240.95002 143.4
[M+HCOO]- 302.95096 163.1
[M+CH3COO]- 316.96661 188.7
[M+Na-2H]- 278.92743 148.3
[M]+ 257.95221 163.4
[M]- 257.95331 163.4
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