CID 5376274

24393-66-6

Structural Information

Molecular Formula
C12H12O4
SMILES
CCOC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3/b6-4+
InChIKey
PTMOFMXIIKUMTA-GQCTYLIASA-N
Compound name
ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

220.07356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.6
[M+Na]+ 243.06278 154.5
[M-H]- 219.06628 152.3
[M+NH4]+ 238.10738 165.2
[M+K]+ 259.03672 154.6
[M+H-H2O]+ 203.07082 141.4
[M+HCOO]- 265.07176 167.8
[M+CH3COO]- 279.08741 185.5
[M+Na-2H]- 241.04823 152.9
[M]+ 220.07301 150.9
[M]- 220.07411 150.9
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