CID 23167

Ocrilate

Structural Information

Molecular Formula
C12H19NO2
SMILES
CCCCCCCCOC(=O)C(=C)C#N
InChI
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
InChIKey
RPQUGMLCZLGZTG-UHFFFAOYSA-N
Compound name
octyl 2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

387
References

3663
Patents

209.14159 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.14887 148.2
[M+Na]+ 232.13081 155.2
[M-H]- 208.13431 148.3
[M+NH4]+ 227.17541 165.3
[M+K]+ 248.10475 153.7
[M+H-H2O]+ 192.13885 136.3
[M+HCOO]- 254.13979 165.9
[M+CH3COO]- 268.15544 201.0
[M+Na-2H]- 230.11626 150.1
[M]+ 209.14104 146.6
[M]- 209.14214 146.6
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.