CID 720596

Ethyl 2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate

Structural Information

Molecular Formula
C15H17NO4
SMILES
CCOC(=O)/C(=C(\C)/C1=CC(=C(C=C1)OC)OC)/C#N
InChI
InChI=1S/C15H17NO4/c1-5-20-15(17)12(9-16)10(2)11-6-7-13(18-3)14(8-11)19-4/h6-8H,5H2,1-4H3/b12-10+
InChIKey
VRVDGLSITMUIHU-ZRDIBKRKSA-N
Compound name
ethyl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

275.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.123026 163.1
[M+Na]+ 298.104968 171.5
[M-H]- 274.108474 166.2
[M+NH4]+ 293.149573 177.7
[M+K]+ 314.078908 169.7
[M+H-H2O]+ 258.113010 150.1
[M+HCOO]- 320.113951 180.6
[M+CH3COO]- 334.129601 210.8
[M+Na-2H]- 296.090416 163.1
[M]+ 275.11520142 162.5
[M]- 275.11629858 162.5
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