CID 44145131

78904-55-9

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCOC(=O)C(CCC1CC=C(C1(C)C)C)C#N
InChI
InChI=1S/C15H23NO2/c1-5-18-14(17)12(10-16)7-9-13-8-6-11(2)15(13,3)4/h6,12-13H,5,7-9H2,1-4H3
InChIKey
SYMWOPNVYXFROF-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.180156 159.0
[M+Na]+ 272.162098 167.9
[M-H]- 248.165604 162.3
[M+NH4]+ 267.206703 178.4
[M+K]+ 288.136038 164.5
[M+H-H2O]+ 232.170140 147.7
[M+HCOO]- 294.171081 176.4
[M+CH3COO]- 308.186731 207.6
[M+Na-2H]- 270.147546 158.9
[M]+ 249.17233142 157.0
[M]- 249.17342858 157.0
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.