CID 254668

Ethyl 2-cyano-3-methylbutanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CCOC(=O)C(C#N)C(C)C
InChI
InChI=1S/C8H13NO2/c1-4-11-8(10)7(5-9)6(2)3/h6-7H,4H2,1-3H3
InChIKey
UYXJMUDYWSXOTJ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

155.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 133.5
[M+Na]+ 178.08386 141.5
[M-H]- 154.08736 134.3
[M+NH4]+ 173.12846 152.5
[M+K]+ 194.05780 142.0
[M+H-H2O]+ 138.09190 122.2
[M+HCOO]- 200.09284 151.3
[M+CH3COO]- 214.10849 191.8
[M+Na-2H]- 176.06931 136.1
[M]+ 155.09409 130.6
[M]- 155.09519 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe