CID 519622

Methyl 10-oxoundecanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC(=O)CCCCCCCCC(=O)OC

InChI

InChI=1S/C12H22O3/c1-11(13)9-7-5-3-4-6-8-10-12(14)15-2/h3-10H2,1-2H3

InChIKey

TXRMRSKJQBFMRQ-UHFFFAOYSA-N

Compound name

methyl 10-oxoundecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 214.15689 Da
Monoisotopic Mass: 2.6
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]+	215.164166	153.3
[M+Na]+	237.146108	158.2
[M-H]-	213.149614	152.7
[M+NH4]+	232.190713	172.0
[M+K]+	253.120048	157.6
[M+H-H2O]+	197.154150	147.7
[M+HCOO]-	259.155091	174.3
[M+CH3COO]-	273.170741	190.4
[M+Na-2H]-	235.131556	154.7
[M]+	214.15634142	158.5
[M]-	214.15743858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe