CID 12698

2-methyl-1,3-butanediol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CC(CO)C(C)O

InChI

InChI=1S/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3

InChIKey

GNBPEYCZELNJMS-UHFFFAOYSA-N

Compound name

2-methylbutane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2154
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]+	105.09101	121.2
[M+Na]+	127.07295	130.3
[M+NH4]+	122.11755	128.7
[M+K]+	143.04689	126.9
[M-H]-	103.07645	119.4
[M+Na-2H]-	125.05840	123.8
[M]+	104.08318	121.7
[M]-	104.08428	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe