CID 22491478

Ethyl 7-methyloctanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCOC(=O)CCCCCC(C)C

InChI

InChI=1S/C11H22O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h10H,4-9H2,1-3H3

InChIKey

GTXKNKBIKHPHOP-UHFFFAOYSA-N

Compound name

ethyl 7-methyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 65
Patents: 186.16199 Da
Monoisotopic Mass: 3.7
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]+	187.16927	147.4
[M+Na]+	209.15121	152.5
[M-H]-	185.15471	147.1
[M+NH4]+	204.19581	167.4
[M+K]+	225.12515	152.3
[M+H-H2O]+	169.15925	142.2
[M+HCOO]-	231.16019	168.3
[M+CH3COO]-	245.17584	186.4
[M+Na-2H]-	207.13666	149.3
[M]+	186.16144	151.5
[M]-	186.16254	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe