CID 6448214

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

Structural Information

Molecular Formula
C22H29NO4
SMILES
CCCCCCCC(=O)OC(C)C(C)OC(=O)/C(=C/C1=CC=CC=C1)/C#N
InChI
InChI=1S/C22H29NO4/c1-4-5-6-7-11-14-21(24)26-17(2)18(3)27-22(25)20(16-23)15-19-12-9-8-10-13-19/h8-10,12-13,15,17-18H,4-7,11,14H2,1-3H3/b20-15+
InChIKey
SRKWQIRVTARJTC-HMMYKYKNSA-N
Compound name
3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.20966 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21694 194.7
[M+Na]+ 394.19888 198.7
[M-H]- 370.20238 196.0
[M+NH4]+ 389.24348 204.9
[M+K]+ 410.17282 195.3
[M+H-H2O]+ 354.20692 180.3
[M+HCOO]- 416.20786 208.4
[M+CH3COO]- 430.22351 227.3
[M+Na-2H]- 392.18433 190.2
[M]+ 371.20911 193.8
[M]- 371.21021 193.8
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.