CID 640052

Ethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoacrylate

Structural Information

Molecular Formula
C13H11NO4
SMILES
CCOC(=O)/C(=C/C1=CC2=C(C=C1)OCO2)/C#N
InChI
InChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3/b10-5+
InChIKey
RYGTWDAUOUMNRA-BJMVGYQFSA-N
Compound name
ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

13
Patents

245.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.076076 154.2
[M+Na]+ 268.058018 164.0
[M-H]- 244.061524 158.5
[M+NH4]+ 263.102623 169.7
[M+K]+ 284.031958 161.7
[M+H-H2O]+ 228.066060 141.6
[M+HCOO]- 290.067001 170.7
[M+CH3COO]- 304.082651 201.9
[M+Na-2H]- 266.043466 158.3
[M]+ 245.06825142 152.6
[M]- 245.06934858 152.6
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