CID 1449

17-octadecynoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
C#CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
InChIKey
DZIILFGADWDKMF-UHFFFAOYSA-N
Compound name
octadec-17-ynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

159
References

347
Patents

280.24023 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.247506 168.3
[M+Na]+ 303.229448 173.3
[M-H]- 279.232954 165.1
[M+NH4]+ 298.274053 182.1
[M+K]+ 319.203388 168.8
[M+H-H2O]+ 263.237490 156.4
[M+HCOO]- 325.238431 181.6
[M+CH3COO]- 339.254081 208.7
[M+Na-2H]- 301.214896 167.7
[M]+ 280.23968142 167.6
[M]- 280.24077858 167.6
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