CID 543923

2500-59-6

Structural Information

Molecular Formula

C₁₉H₃₆O₃

SMILES

CCCCCCCCC1C(O1)CCCCCCCC(=O)OC

InChI

InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3

InChIKey

CAMHHLOGFDZBBG-UHFFFAOYSA-N

Compound name

methyl 8-(3-octyloxiran-2-yl)octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 17072
Patents: 312.26645 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.273726	182.0
[M+Na]+	335.255668	187.0
[M-H]-	311.259174	185.5
[M+NH4]+	330.300273	191.3
[M+K]+	351.229608	184.2
[M+H-H2O]+	295.263710	174.1
[M+HCOO]-	357.264651	200.8
[M+CH3COO]-	371.280301	212.8
[M+Na-2H]-	333.241116	182.1
[M]+	312.26590142	193.0
[M]-	312.26699858	193.0

Literature stripe

literature stripe

Patent stripe

patents stripe