CID 560109

2-heptyl-4-methyl-1,3-dioxolane

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCCCC1OCC(O1)C

InChI

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

InChIKey

PTJICCHLTNPHDB-UHFFFAOYSA-N

Compound name

2-heptyl-4-methyl-1,3-dioxolane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 131
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]+	187.169266	146.0
[M+Na]+	209.151208	151.4
[M-H]-	185.154714	149.9
[M+NH4]+	204.195813	165.2
[M+K]+	225.125148	152.4
[M+H-H2O]+	169.159250	140.8
[M+HCOO]-	231.160191	166.2
[M+CH3COO]-	245.175841	183.4
[M+Na-2H]-	207.136656	150.1
[M]+	186.16144142	148.9
[M]-	186.16253858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe