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]+ 224.16451 153.6
[M+Na]+ 246.14645 160.2
[M-H]- 222.14995 153.8
[M+NH4]+ 241.19105 170.3
[M+K]+ 262.12039 158.9
[M+H-H2O]+ 206.15449 141.7
[M+HCOO]- 268.15543 170.2
[M+CH3COO]- 282.17108 203.9
[M+Na-2H]- 244.13190 153.8
[M]+ 223.15668 151.8
[M]- 223.15778 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.