CID 95362

2-methylbutane-2,3-diol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CC(C(C)(C)O)O

InChI

InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3

InChIKey

IDEOPBXRUBNYBN-UHFFFAOYSA-N

Compound name

2-methylbutane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 2000
Patents: 104.08373 Da
Monoisotopic Mass: -0.1
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]+	105.091006	121.6
[M+Na]+	127.072948	128.7
[M-H]-	103.076454	119.7
[M+NH4]+	122.117553	143.6
[M+K]+	143.046888	128.7
[M+H-H2O]+	87.080990	118.5
[M+HCOO]-	149.081931	140.7
[M+CH3COO]-	163.097581	163.9
[M+Na-2H]-	125.058396	127.6
[M]+	104.08318142	120.5
[M]-	104.08427858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe