CID 12541027

(z)-13-octadecenoic acid methyl ester

Structural Information

Molecular Formula
C19H36O2
SMILES
CCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3/b7-6-
InChIKey
OPLQDSJPOHPOSZ-SREVYHEPSA-N
Compound name
methyl (Z)-octadec-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

296.27155 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.278826 182.1
[M+Na]+ 319.260768 184.5
[M-H]- 295.264274 180.2
[M+NH4]+ 314.305373 197.7
[M+K]+ 335.234708 181.1
[M+H-H2O]+ 279.268810 175.3
[M+HCOO]- 341.269751 201.6
[M+CH3COO]- 355.285401 208.0
[M+Na-2H]- 317.246216 181.1
[M]+ 296.27100142 189.1
[M]- 296.27209858 189.1
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