CID 5228468

74338-98-0

Structural Information

Molecular Formula

C₇H₁₆O₃

SMILES

CC(C)(C)OCC(CO)O

InChI

InChI=1S/C7H16O3/c1-7(2,3)10-5-6(9)4-8/h6,8-9H,4-5H2,1-3H3

InChIKey

JPWDLYMEUNBLIR-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 446
Patents: 148.10994 Da
Monoisotopic Mass: -0.2
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]+	149.117216	134.1
[M+Na]+	171.099158	140.4
[M-H]-	147.102664	131.8
[M+NH4]+	166.143763	154.4
[M+K]+	187.073098	140.3
[M+H-H2O]+	131.107200	130.4
[M+HCOO]-	193.108141	152.8
[M+CH3COO]-	207.123791	171.3
[M+Na-2H]-	169.084606	139.1
[M]+	148.10939142	135.1
[M]-	148.11048858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe