CID 3087669

115499-64-4

Structural Information

Molecular Formula
C22H23NO4
SMILES
COC1=CC=C(C=C1)C(=C(CCCC(=O)OC)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C22H23NO4/c1-25-19-11-7-16(8-12-19)22(17-9-13-20(26-2)14-10-17)18(15-23)5-4-6-21(24)27-3/h7-14H,4-6H2,1-3H3
InChIKey
ZLWQLHUIGHEIHF-UHFFFAOYSA-N
Compound name
methyl 5-cyano-6,6-bis(4-methoxyphenyl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

365.16272 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17000 191.5
[M+Na]+ 388.15194 198.6
[M-H]- 364.15544 196.0
[M+NH4]+ 383.19654 202.0
[M+K]+ 404.12588 193.7
[M+H-H2O]+ 348.15998 176.4
[M+HCOO]- 410.16092 207.9
[M+CH3COO]- 424.17657 225.6
[M+Na-2H]- 386.13739 189.9
[M]+ 365.16217 190.4
[M]- 365.16327 190.4
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