CID 12222648

56920-74-2

Structural Information

Molecular Formula
C10H9BrO4
SMILES
C1OC2=C(O1)C=C(C(=C2)CCC(=O)O)Br
InChI
InChI=1S/C10H9BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h3-4H,1-2,5H2,(H,12,13)
InChIKey
URIRSTDHDAEDNP-UHFFFAOYSA-N
Compound name
3-(6-bromo-1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.9684 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 153.5
[M+Na]+ 294.95762 164.9
[M-H]- 270.96112 160.7
[M+NH4]+ 290.00222 173.1
[M+K]+ 310.93156 156.6
[M+H-H2O]+ 254.96566 154.4
[M+HCOO]- 316.96660 171.1
[M+CH3COO]- 330.98225 190.3
[M+Na-2H]- 292.94307 160.1
[M]+ 271.96785 174.7
[M]- 271.96895 174.7
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

No patent data available for this compound.