CID 547790

3-methoxy-2-butanol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CC(C(C)OC)O

InChI

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

InChIKey

HJHFJCUIVDTESF-UHFFFAOYSA-N

Compound name

3-methoxybutan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 259
Patents: 104.08373 Da
Monoisotopic Mass: 0.3
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	128.3
[M-H]-	103.076454	120.8
[M+NH4]+	122.117553	144.1
[M+K]+	143.046888	129.4
[M+H-H2O]+	87.080990	117.6
[M+HCOO]-	149.081931	142.7
[M+CH3COO]-	163.097581	167.1
[M+Na-2H]-	125.058396	126.1
[M]+	104.08318142	122.1
[M]-	104.08427858	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe