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]+ 246.07608 154.2
[M+Na]+ 268.05802 164.0
[M-H]- 244.06152 158.5
[M+NH4]+ 263.10262 169.7
[M+K]+ 284.03196 161.7
[M+H-H2O]+ 228.06606 141.6
[M+HCOO]- 290.06700 170.7
[M+CH3COO]- 304.08265 201.9
[M+Na-2H]- 266.04347 158.3
[M]+ 245.06825 152.6
[M]- 245.06935 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