CID 90848

2-butenoic acid, octyl ester

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCCCCOC(=O)C=CC
InChI
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3
InChIKey
HULBECQFWZPEBI-UHFFFAOYSA-N
Compound name
octyl but-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

148
Patents

198.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.8
[M+Na]+ 221.15121 159.0
[M+NH4]+ 216.19581 156.4
[M+K]+ 237.12515 152.3
[M-H]- 197.15471 148.5
[M+Na-2H]- 219.13666 151.9
[M]+ 198.16144 150.4
[M]- 198.16254 150.4
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