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
2
Annotation Hits

0
References

57
Patents

312.26645 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.273726 185.5
[M+Na]+ 335.255668 187.5
[M-H]- 311.259174 183.5
[M+NH4]+ 330.300273 200.2
[M+K]+ 351.229608 185.0
[M+H-H2O]+ 295.263710 178.5
[M+HCOO]- 357.264651 204.1
[M+CH3COO]- 371.280301 211.2
[M+Na-2H]- 333.241116 183.1
[M]+ 312.26590142 193.3
[M]- 312.26699858 193.3
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