CID 10468473

8,10,12-octadecatriynoic acid

Structural Information

Molecular Formula
C18H24O2
SMILES
CCCCCC#CC#CC#CCCCCCCC(=O)O
InChI
InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20)
InChIKey
ZRDMQHHJJMWDNV-UHFFFAOYSA-N
Compound name
octadeca-8,10,12-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

272.17764 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 171.2
[M+Na]+ 295.16686 178.2
[M-H]- 271.17036 173.2
[M+NH4]+ 290.21146 178.0
[M+K]+ 311.14080 174.1
[M+H-H2O]+ 255.17490 159.6
[M+HCOO]- 317.17584 173.4
[M+CH3COO]- 331.19149 233.9
[M+Na-2H]- 293.15231 168.5
[M]+ 272.17709 164.9
[M]- 272.17819 164.9
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