CID 12514106

5-bromobenzo[1,3]dioxole-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

243.93712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.944396 143.8
[M+Na]+ 266.926338 156.1
[M-H]- 242.929844 151.4
[M+NH4]+ 261.970943 164.5
[M+K]+ 282.900278 148.3
[M+H-H2O]+ 226.934380 145.1
[M+HCOO]- 288.935321 162.1
[M+CH3COO]- 302.950971 184.7
[M+Na-2H]- 264.911786 151.5
[M]+ 243.93657142 164.4
[M]- 243.93766858 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