CID 5841775

6-bromo-alpha-cyano-1,3-benzodioxole-5-acrylic acid

Structural Information

Molecular Formula
C11H6BrNO4
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C(\C#N)/C(=O)O)Br
InChI
InChI=1S/C11H6BrNO4/c12-8-3-10-9(16-5-17-10)2-6(8)1-7(4-13)11(14)15/h1-3H,5H2,(H,14,15)/b7-1+
InChIKey
PMDOWSMYJGTFDU-LREOWRDNSA-N
Compound name
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.95531 157.3
[M+Na]+ 317.93725 170.7
[M-H]- 293.94075 162.0
[M+NH4]+ 312.98185 173.7
[M+K]+ 333.91119 160.1
[M+H-H2O]+ 277.94529 150.6
[M+HCOO]- 339.94623 173.0
[M+CH3COO]- 353.96188 204.4
[M+Na-2H]- 315.92270 161.9
[M]+ 294.94748 170.5
[M]- 294.94858 170.5
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