CID 56842443

85099-14-5

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCOC(=O)C(CC1C2CCC3C2C(CCCC31C)(C)C)C#N
InChI
InChI=1S/C20H31NO2/c1-5-23-18(22)13(12-21)11-16-14-7-8-15-17(14)19(2,3)9-6-10-20(15,16)4/h13-17H,5-11H2,1-4H3
InChIKey
VJKTYQFKYNDHCW-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

317.23547 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.242746 178.9
[M+Na]+ 340.224688 186.6
[M-H]- 316.228194 183.3
[M+NH4]+ 335.269293 199.7
[M+K]+ 356.198628 179.3
[M+H-H2O]+ 300.232730 169.0
[M+HCOO]- 362.233671 190.0
[M+CH3COO]- 376.249321 220.3
[M+Na-2H]- 338.210136 176.8
[M]+ 317.23492142 172.5
[M]- 317.23601858 172.5
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