CID 278291

6-bromo-1,3-benzodioxole-5-carboxylic acid

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)O)Br
InChI
InChI=1S/C8H5BrO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2,(H,10,11)
InChIKey
NRFYLBBOKXFHMO-UHFFFAOYSA-N
Compound name
6-bromo-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
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

literature stripe

Patent stripe

patents stripe