CID 534607

12-methyl-13-tridecanolide

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CC1CCCCCCCCCCC(=O)OC1

InChI

InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3

InChIKey

NFNWPPOMMYDNFQ-UHFFFAOYSA-N

Compound name

13-methyl-oxacyclotetradecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 39
Patents: 226.19328 Da
Monoisotopic Mass: 5.1
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]+	227.200556	153.3
[M+Na]+	249.182498	155.2
[M-H]-	225.186004	154.4
[M+NH4]+	244.227103	166.9
[M+K]+	265.156438	155.7
[M+H-H2O]+	209.190540	150.6
[M+HCOO]-	271.191481	168.1
[M+CH3COO]-	285.207131	181.9
[M+Na-2H]-	247.167946	154.4
[M]+	226.19273142	143.2
[M]-	226.19382858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe