CID 21868

5660-52-6

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCCC1(OCC(O1)CO)C

InChI

InChI=1S/C11H22O3/c1-3-4-5-6-7-11(2)13-9-10(8-12)14-11/h10,12H,3-9H2,1-2H3

InChIKey

IYIHUBAPCSTQLS-UHFFFAOYSA-N

Compound name

(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.15689 Da
Monoisotopic Mass: 2.3
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]+	203.16417	147.4
[M+Na]+	225.14611	153.1
[M-H]-	201.14961	150.1
[M+NH4]+	220.19071	167.1
[M+K]+	241.12005	153.9
[M+H-H2O]+	185.15415	143.2
[M+HCOO]-	247.15509	166.3
[M+CH3COO]-	261.17074	182.4
[M+Na-2H]-	223.13156	152.4
[M]+	202.15634	150.2
[M]-	202.15744	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe