CID 56842453

Einecs 288-159-4

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCOC(=O)C(CC1C2CCC(C2)C1(C)C)C#N
InChI
InChI=1S/C15H23NO2/c1-4-18-14(17)11(9-16)8-13-10-5-6-12(7-10)15(13,2)3/h10-13H,4-8H2,1-3H3
InChIKey
OJLDHABDKCBYDV-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

249.17288 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.180156 163.2
[M+Na]+ 272.162098 172.4
[M-H]- 248.165604 165.7
[M+NH4]+ 267.206703 185.4
[M+K]+ 288.136038 166.5
[M+H-H2O]+ 232.170140 152.8
[M+HCOO]- 294.171081 178.2
[M+CH3COO]- 308.186731 207.2
[M+Na-2H]- 270.147546 162.6
[M]+ 249.17233142 159.9
[M]- 249.17342858 159.9
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