CID 155771

2-octynoic acid, 2-propen-1-yl ester

Structural Information

Molecular Formula
C11H16O2
SMILES
CCCCCC#CC(=O)OCC=C
InChI
InChI=1S/C11H16O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-7,10H2,1H3
InChIKey
YJHAHRNANWIZTN-UHFFFAOYSA-N
Compound name
prop-2-enyl oct-2-ynoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

180.11504 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.122316 140.0
[M+Na]+ 203.104258 148.5
[M-H]- 179.107764 139.4
[M+NH4]+ 198.148863 158.2
[M+K]+ 219.078198 145.9
[M+H-H2O]+ 163.112300 129.1
[M+HCOO]- 225.113241 156.9
[M+CH3COO]- 239.128891 189.7
[M+Na-2H]- 201.089706 143.1
[M]+ 180.11449142 137.8
[M]- 180.11558858 137.8
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