CID 21901

5694-78-0

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCCC1(OCC(O1)CO)CCCC

InChI

InChI=1S/C12H24O3/c1-3-5-7-12(8-6-4-2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3

InChIKey

LBLQNULZTHESCY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.17255 Da
Monoisotopic Mass: 2.7
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]+	217.17983	152.0
[M+Na]+	239.16177	157.3
[M-H]-	215.16527	154.6
[M+NH4]+	234.20637	171.2
[M+K]+	255.13571	157.8
[M+H-H2O]+	199.16981	147.6
[M+HCOO]-	261.17075	170.6
[M+CH3COO]-	275.18640	185.4
[M+Na-2H]-	237.14722	156.5
[M]+	216.17200	155.2
[M]-	216.17310	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe