CID 98412

Ethyl 2-cyano-2-ethyl-3-methylhex-3-enoate

Structural Information

Molecular Formula
C12H19NO2
SMILES
CCC=C(C)C(CC)(C#N)C(=O)OCC
InChI
InChI=1S/C12H19NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h8H,5-7H2,1-4H3
InChIKey
WGRSGSSXYRCXSF-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-ethyl-3-methylhex-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.14159 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 151.0
[M+Na]+ 232.130808 158.4
[M-H]- 208.134314 151.5
[M+NH4]+ 227.175413 168.3
[M+K]+ 248.104748 157.5
[M+H-H2O]+ 192.138850 139.7
[M+HCOO]- 254.139791 167.3
[M+CH3COO]- 268.155441 200.7
[M+Na-2H]- 230.116256 153.2
[M]+ 209.14104142 148.9
[M]- 209.14213858 148.9
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.