CID 12347118

4-methyloxan-4-ol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC1(CCOCC1)O

InChI

InChI=1S/C6H12O2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3

InChIKey

DCUYGCJQVJXUHU-UHFFFAOYSA-N

Compound name

4-methyloxan-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 387
Patents: 116.08373 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]+	117.091006	122.3
[M+Na]+	139.072948	128.4
[M-H]-	115.076454	125.0
[M+NH4]+	134.117553	144.7
[M+K]+	155.046888	129.3
[M+H-H2O]+	99.080990	118.2
[M+HCOO]-	161.081931	141.5
[M+CH3COO]-	175.097581	164.2
[M+Na-2H]-	137.058396	130.8
[M]+	116.08318142	118.8
[M]-	116.08427858	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe