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
1
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]+ 224.16451 154.7
[M+Na]+ 246.14645 161.6
[M-H]- 222.14995 155.0
[M+NH4]+ 241.19105 171.4
[M+K]+ 262.12039 160.5
[M+H-H2O]+ 206.15449 143.2
[M+HCOO]- 268.15543 170.7
[M+CH3COO]- 282.17108 204.0
[M+Na-2H]- 244.13190 156.5
[M]+ 223.15668 153.0
[M]- 223.15778 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.