CID 12514098

6-bromo-1,3-benzodioxole-4-carboxylic acid

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1OC2=CC(=CC(=C2O1)C(=O)O)Br
InChI
InChI=1S/C8H5BrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2H,3H2,(H,10,11)
InChIKey
QLRIAHYAWFMMSW-UHFFFAOYSA-N
Compound name
6-bromo-1,3-benzodioxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

243.93712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94440 143.8
[M+Na]+ 266.92634 156.1
[M-H]- 242.92984 151.4
[M+NH4]+ 261.97094 164.5
[M+K]+ 282.90028 148.3
[M+H-H2O]+ 226.93438 145.1
[M+HCOO]- 288.93532 162.1
[M+CH3COO]- 302.95097 184.7
[M+Na-2H]- 264.91179 151.5
[M]+ 243.93657 164.4
[M]- 243.93767 164.4
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