CID 249721

Ethyl 2-cyanopentanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CCCC(C#N)C(=O)OCC
InChI
InChI=1S/C8H13NO2/c1-3-5-7(6-9)8(10)11-4-2/h7H,3-5H2,1-2H3
InChIKey
MLVRCZPSHCVRHN-UHFFFAOYSA-N
Compound name
ethyl 2-cyanopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

155.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 132.4
[M+Na]+ 178.083858 140.7
[M-H]- 154.087364 133.2
[M+NH4]+ 173.128463 151.5
[M+K]+ 194.057798 140.8
[M+H-H2O]+ 138.091900 121.1
[M+HCOO]- 200.092841 151.2
[M+CH3COO]- 214.108491 191.1
[M+Na-2H]- 176.069306 136.3
[M]+ 155.09409142 130.2
[M]- 155.09518858 130.2
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

patents stripe