CID 81896

Ethyl 2-cyano-2-cycloheptylideneacetate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCOC(=O)C(=C1CCCCCC1)C#N
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey
XMMYBDCCASIJST-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-cycloheptylideneacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

207.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 143.1
[M+Na]+ 230.115148 147.4
[M-H]- 206.118654 146.5
[M+NH4]+ 225.159753 158.7
[M+K]+ 246.089088 148.9
[M+H-H2O]+ 190.123190 131.9
[M+HCOO]- 252.124131 157.9
[M+CH3COO]- 266.139781 198.3
[M+Na-2H]- 228.100596 144.7
[M]+ 207.12538142 133.0
[M]- 207.12647858 133.0
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