CID 1811610

Ethyl 2-cyano-3-methyl-2-nonenoate

Structural Information

Molecular Formula
C13H21NO2
SMILES
CCCCCC/C(=C(\C#N)/C(=O)OCC)/C
InChI
InChI=1S/C13H21NO2/c1-4-6-7-8-9-11(3)12(10-14)13(15)16-5-2/h4-9H2,1-3H3/b12-11+
InChIKey
WBEHYHSVLNHFFS-VAWYXSNFSA-N
Compound name
ethyl (E)-2-cyano-3-methylnon-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.15723 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.164506 153.6
[M+Na]+ 246.146448 160.2
[M-H]- 222.149954 153.8
[M+NH4]+ 241.191053 170.3
[M+K]+ 262.120388 158.9
[M+H-H2O]+ 206.154490 141.7
[M+HCOO]- 268.155431 170.2
[M+CH3COO]- 282.171081 203.9
[M+Na-2H]- 244.131896 153.8
[M]+ 223.15668142 151.8
[M]- 223.15777858 151.8
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.