CID 21905

5694-85-9

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCC(CC)C1OCC(O1)CO

InChI

InChI=1S/C11H22O3/c1-3-5-6-9(4-2)11-13-8-10(7-12)14-11/h9-12H,3-8H2,1-2H3

InChIKey

VNMRSUHVTDURNJ-UHFFFAOYSA-N

Compound name

(2-heptan-3-yl-1,3-dioxolan-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 202.15689 Da
Monoisotopic Mass: 2.4
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	150.5
[M+Na]+	225.14611	155.1
[M-H]-	201.14961	153.0
[M+NH4]+	220.19071	168.1
[M+K]+	241.12005	156.0
[M+H-H2O]+	185.15415	145.4
[M+HCOO]-	247.15509	168.4
[M+CH3COO]-	261.17074	183.7
[M+Na-2H]-	223.13156	152.9
[M]+	202.15634	152.3
[M]-	202.15744	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe