CID 53407792

89534-37-2

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC1COCCC1O

InChI

InChI=1S/C6H12O2/c1-5-4-8-3-2-6(5)7/h5-7H,2-4H2,1H3

InChIKey

KDUCYGOVYIGXND-UHFFFAOYSA-N

Compound name

3-methyloxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 116.08373 Da
Monoisotopic Mass: 0.4
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]+	117.09101	122.3
[M+Na]+	139.07295	128.4
[M-H]-	115.07645	124.9
[M+NH4]+	134.11755	143.0
[M+K]+	155.04689	129.0
[M+H-H2O]+	99.080990	117.6
[M+HCOO]-	161.08193	141.5
[M+CH3COO]-	175.09758	165.7
[M+Na-2H]-	137.05840	129.0
[M]+	116.08318	118.8
[M]-	116.08428	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe