CID 20073221

7-icosynoic acid

Structural Information

Molecular Formula
C20H36O2
SMILES
CCCCCCCCCCCCC#CCCCCCC(=O)O
InChI
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,15-19H2,1H3,(H,21,22)
InChIKey
TVFMCMURTRXDMN-UHFFFAOYSA-N
Compound name
icos-7-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

308.27155 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.27883 176.6
[M+Na]+ 331.26077 181.0
[M-H]- 307.26427 173.2
[M+NH4]+ 326.30537 189.6
[M+K]+ 347.23471 176.1
[M+H-H2O]+ 291.26881 164.4
[M+HCOO]- 353.26975 189.4
[M+CH3COO]- 367.28540 212.8
[M+Na-2H]- 329.24622 175.1
[M]+ 308.27100 176.5
[M]- 308.27210 176.5
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