CID 53428703

Ethyl 2-allyl-2-cyano-3-methylhexanoate

Structural Information

Molecular Formula
C13H21NO2
SMILES
CCCC(C)C(CC=C)(C#N)C(=O)OCC
InChI
InChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3
InChIKey
UKTWPGDYTUPYNF-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

223.15723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.164506 154.7
[M+Na]+ 246.146448 161.6
[M-H]- 222.149954 155.0
[M+NH4]+ 241.191053 171.4
[M+K]+ 262.120388 160.5
[M+H-H2O]+ 206.154490 143.2
[M+HCOO]- 268.155431 170.7
[M+CH3COO]- 282.171081 204.0
[M+Na-2H]- 244.131896 156.5
[M]+ 223.15668142 153.0
[M]- 223.15777858 153.0
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.