CID 5375229

155814-21-4

Structural Information

Molecular Formula
C10H7BrO4
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C/C(=O)O)Br
InChI
InChI=1S/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+
InChIKey
FIFYPFARGVBVGX-OWOJBTEDSA-N
Compound name
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

269.95276 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.960036 152.2
[M+Na]+ 292.941978 164.0
[M-H]- 268.945484 159.4
[M+NH4]+ 287.986583 171.8
[M+K]+ 308.915918 155.1
[M+H-H2O]+ 252.950020 153.2
[M+HCOO]- 314.950961 170.0
[M+CH3COO]- 328.966611 188.9
[M+Na-2H]- 290.927426 158.8
[M]+ 269.95221142 172.7
[M]- 269.95330858 172.7
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