CID 247470

3-methyl-1,3-butanediol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CC(C)(CCO)O

InChI

InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3

InChIKey

XPFCZYUVICHKDS-UHFFFAOYSA-N

Compound name

3-methylbutane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 32155
Patents: 104.08373 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]+	105.09101	121.8
[M+Na]+	127.07295	129.1
[M-H]-	103.07645	119.7
[M+NH4]+	122.11755	143.8
[M+K]+	143.04689	128.6
[M+H-H2O]+	87.080990	118.6
[M+HCOO]-	149.08193	141.8
[M+CH3COO]-	163.09758	163.0
[M+Na-2H]-	125.05840	129.0
[M]+	104.08318	121.3
[M]-	104.08428	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe