CID 118945

Isodecyl formate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)CCCCCCCOC=O

InChI

InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3

InChIKey

IAZGXKVGMCDFMK-UHFFFAOYSA-N

Compound name

8-methylnonyl formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 186.16199 Da
Monoisotopic Mass: 4.3
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	146.9
[M+Na]+	209.15121	152.1
[M-H]-	185.15471	146.3
[M+NH4]+	204.19581	166.8
[M+K]+	225.12515	151.4
[M+H-H2O]+	169.15925	141.5
[M+HCOO]-	231.16019	168.7
[M+CH3COO]-	245.17584	186.2
[M+Na-2H]-	207.13666	150.1
[M]+	186.16144	151.7
[M]-	186.16254	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe