CID 84501

Methyl 3-oxooctadecanoate

Structural Information

Molecular Formula
C19H36O3
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)OC
InChI
InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h3-17H2,1-2H3
InChIKey
UKKQXJNTICLENY-UHFFFAOYSA-N
Compound name
methyl 3-oxooctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

312.26645 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.27373 183.1
[M+Na]+ 335.25567 190.0
[M+NH4]+ 330.30027 187.8
[M+K]+ 351.22961 183.0
[M-H]- 311.25917 180.7
[M+Na-2H]- 333.24112 182.5
[M]+ 312.26590 182.9
[M]- 312.26700 182.9
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

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