CID 6448215

2-((2-cyano-1-oxo-3-phenyl-2-propenyl)oxy)-1-methylpropyl nonanoate

Structural Information

Molecular Formula
C23H31NO4
SMILES
CCCCCCCCC(=O)OC(C)C(C)OC(=O)/C(=C/C1=CC=CC=C1)/C#N
InChI
InChI=1S/C23H31NO4/c1-4-5-6-7-8-12-15-22(25)27-18(2)19(3)28-23(26)21(17-24)16-20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,4-8,12,15H2,1-3H3/b21-16+
InChIKey
ORMQTRAOHTXQBY-LTGZKZEYSA-N
Compound name
3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.2253 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23258 198.6
[M+Na]+ 408.21452 202.3
[M-H]- 384.21802 199.7
[M+NH4]+ 403.25912 208.4
[M+K]+ 424.18846 198.7
[M+H-H2O]+ 368.22256 184.0
[M+HCOO]- 430.22350 212.1
[M+CH3COO]- 444.23915 230.0
[M+Na-2H]- 406.19997 193.7
[M]+ 385.22475 198.0
[M]- 385.22585 198.0
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

No patent data available for this compound.