CID 9543607

6,9,12-eicosatriynoic acid

Structural Information

Molecular Formula
C20H28O2
SMILES
CCCCCCCC#CCC#CCC#CCCCCC(=O)O
InChI
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-7,10,13,16-19H2,1H3,(H,21,22)
InChIKey
RSMFQLSQGBXLJC-UHFFFAOYSA-N
Compound name
icosa-6,9,12-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.20892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.5
[M+Na]+ 323.19814 181.2
[M-H]- 299.20164 176.4
[M+NH4]+ 318.24274 180.9
[M+K]+ 339.17208 176.9
[M+H-H2O]+ 283.20618 162.8
[M+HCOO]- 345.20712 176.5
[M+CH3COO]- 359.22277 235.6
[M+Na-2H]- 321.18359 171.4
[M]+ 300.20837 168.4
[M]- 300.20947 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe