CID 276896

2-propenamide,3-(1,3-benzodioxol-5-yl)-2-cyano-

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)N
InChI
InChI=1S/C11H8N2O3/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H2,13,14)
InChIKey
CBMXFPHUADQWJW-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

216.0535 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 149.9
[M+Na]+ 239.042718 159.4
[M-H]- 215.046224 153.9
[M+NH4]+ 234.087323 165.8
[M+K]+ 255.016658 156.9
[M+H-H2O]+ 199.050760 137.2
[M+HCOO]- 261.051701 167.0
[M+CH3COO]- 275.067351 199.2
[M+Na-2H]- 237.028166 154.0
[M]+ 216.05295142 144.7
[M]- 216.05404858 144.7
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

patents stripe