CID 8092

Methyl 2-octynoate

Structural Information

Molecular Formula
C9H14O2
SMILES
CCCCCC#CC(=O)OC
InChI
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey
FRLZQXRXIKQFNS-UHFFFAOYSA-N
Compound name
methyl oct-2-ynoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

12
References

3874
Patents

154.09938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 132.3
[M+Na]+ 177.08860 141.2
[M-H]- 153.09210 132.0
[M+NH4]+ 172.13320 151.5
[M+K]+ 193.06254 139.8
[M+H-H2O]+ 137.09664 121.8
[M+HCOO]- 199.09758 149.7
[M+CH3COO]- 213.11323 185.1
[M+Na-2H]- 175.07405 136.4
[M]+ 154.09883 130.1
[M]- 154.09993 130.1
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