CID 13164

Vinyl octanoate

Structural Information

Molecular Formula
C10H18O2
SMILES
CCCCCCCC(=O)OC=C
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h4H,2-3,5-9H2,1H3
InChIKey
QBDADGJLZNIRFQ-UHFFFAOYSA-N
Compound name
ethenyl octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

9530
Patents

170.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 140.7
[M+Na]+ 193.11990 146.7
[M-H]- 169.12340 140.5
[M+NH4]+ 188.16450 161.3
[M+K]+ 209.09384 145.7
[M+H-H2O]+ 153.12794 135.7
[M+HCOO]- 215.12888 163.1
[M+CH3COO]- 229.14453 181.6
[M+Na-2H]- 191.10535 144.5
[M]+ 170.13013 144.3
[M]- 170.13123 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe