CID 5219346

16081-71-3

Structural Information

Molecular Formula
C9H7BrO4
SMILES
C1COC2=C(C=C(C=C2O1)Br)C(=O)O
InChI
InChI=1S/C9H7BrO4/c10-5-3-6(9(11)12)8-7(4-5)13-1-2-14-8/h3-4H,1-2H2,(H,11,12)
InChIKey
GDFMTYVYQCKKOE-UHFFFAOYSA-N
Compound name
7-bromo-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

257.95276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.960036 146.1
[M+Na]+ 280.941978 156.8
[M-H]- 256.945484 153.1
[M+NH4]+ 275.986583 164.3
[M+K]+ 296.915918 149.0
[M+H-H2O]+ 240.950020 146.3
[M+HCOO]- 302.950961 161.9
[M+CH3COO]- 316.966611 188.0
[M+Na-2H]- 278.927426 154.7
[M]+ 257.95221142 165.0
[M]- 257.95330858 165.0
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