CID 11732

3-methyl-2-butanol

Structural Information

Molecular Formula

C₅H₁₂O

SMILES

CC(C)C(C)O

InChI

InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3

InChIKey

MXLMTQWGSQIYOW-UHFFFAOYSA-N

Compound name

3-methylbutan-2-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 14
References: 18359
Patents: 88.08881 Da
Monoisotopic Mass: 1.3
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]+	89.096086	117.7
[M+Na]+	111.07803	127.9
[M+NH4]+	106.12263	126.2
[M+K]+	127.05197	123.6
[M-H]-	87.081534	117.1
[M+Na-2H]-	109.06348	121.4
[M]+	88.088261	118.8
[M]-	88.089359	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe