CID 109224

3,7-dimethyloctyl formate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)CCCC(C)CCOC=O

InChI

InChI=1S/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3

InChIKey

AGARWNGUJKCDII-UHFFFAOYSA-N

Compound name

3,7-dimethyloctyl formate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 535
Patents: 186.16199 Da
Monoisotopic Mass: 4.2
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]+	187.169266	147.2
[M+Na]+	209.151208	152.2
[M-H]-	185.154714	146.8
[M+NH4]+	204.195813	167.1
[M+K]+	225.125148	152.0
[M+H-H2O]+	169.159250	142.0
[M+HCOO]-	231.160191	168.1
[M+CH3COO]-	245.175841	187.0
[M+Na-2H]-	207.136656	149.1
[M]+	186.16144142	151.4
[M]-	186.16253858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe