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]+ 270.96004 152.2
[M+Na]+ 292.94198 164.0
[M-H]- 268.94548 159.4
[M+NH4]+ 287.98658 171.8
[M+K]+ 308.91592 155.1
[M+H-H2O]+ 252.95002 153.2
[M+HCOO]- 314.95096 170.0
[M+CH3COO]- 328.96661 188.9
[M+Na-2H]- 290.92743 158.8
[M]+ 269.95221 172.7
[M]- 269.95331 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