CID 45489849

100453-11-0

Structural Information

Molecular Formula
C12H21NO2
SMILES
CCCC(C)C(CC)(C#N)C(=O)OCC
InChI
InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3
InChIKey
FOGOQVLUCORCHH-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-ethyl-3-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.15723 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.16451 149.3
[M+Na]+ 234.14645 157.4
[M+NH4]+ 229.19105 152.2
[M+K]+ 250.12039 150.2
[M-H]- 210.14995 140.4
[M+Na-2H]- 232.13190 149.0
[M]+ 211.15668 146.9
[M]- 211.15778 146.9
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

No patent data available for this compound.