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

3
Patents

275.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 163.1
[M+Na]+ 298.10497 171.5
[M-H]- 274.10847 166.2
[M+NH4]+ 293.14957 177.7
[M+K]+ 314.07891 169.7
[M+H-H2O]+ 258.11301 150.1
[M+HCOO]- 320.11395 180.6
[M+CH3COO]- 334.12960 210.8
[M+Na-2H]- 296.09042 163.1
[M]+ 275.11520 162.5
[M]- 275.11630 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