CID 99502

Ethyl 2-cyano-2-propylpentanoate

Structural Information

Molecular Formula
C11H19NO2
SMILES
CCCC(CCC)(C#N)C(=O)OCC
InChI
InChI=1S/C11H19NO2/c1-4-7-11(9-12,8-5-2)10(13)14-6-3/h4-8H2,1-3H3
InChIKey
CVMXOHNPQYTUOZ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

197.14159 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.148866 146.2
[M+Na]+ 220.130808 153.9
[M-H]- 196.134314 146.8
[M+NH4]+ 215.175413 164.0
[M+K]+ 236.104748 153.4
[M+H-H2O]+ 180.138850 135.0
[M+HCOO]- 242.139791 163.6
[M+CH3COO]- 256.155441 198.7
[M+Na-2H]- 218.116256 150.2
[M]+ 197.14104142 145.1
[M]- 197.14213858 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe