CID 12349931

Methyl 2-cyano-2-ethylbutanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CCC(CC)(C#N)C(=O)OC
InChI
InChI=1S/C8H13NO2/c1-4-8(5-2,6-9)7(10)11-3/h4-5H2,1-3H3
InChIKey
TUBVFZQQDWUXFI-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

155.09464 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 134.1
[M+Na]+ 178.08386 142.9
[M-H]- 154.08736 135.2
[M+NH4]+ 173.12846 153.4
[M+K]+ 194.05780 143.1
[M+H-H2O]+ 138.09190 123.4
[M+HCOO]- 200.09284 152.4
[M+CH3COO]- 214.10849 190.6
[M+Na-2H]- 176.06931 139.5
[M]+ 155.09409 132.0
[M]- 155.09519 132.0
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

patents stripe