CID 5281146

Dehydromatricaria ester

Structural Information

Molecular Formula
C11H8O2
SMILES
CC#CC#CC#C/C=C/C(=O)OC
InChI
InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
InChIKey
LBAVIXQTLKRIGP-MDZDMXLPSA-N
Compound name
methyl (E)-dec-2-en-4,6,8-triynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4
Patents

172.05243 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.05971 187.3
[M+Na]+ 195.04165 191.8
[M+NH4]+ 190.08625 185.5
[M+K]+ 211.01559 183.2
[M-H]- 171.04515 176.5
[M+Na-2H]- 193.02710 182.7
[M]+ 172.05188 183.7
[M]- 172.05298 183.7
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