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

7
Annotation Hits: 14
References: 25655
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	118.4
[M+Na]+	111.07803	125.2
[M-H]-	87.081534	117.7
[M+NH4]+	106.12263	141.7
[M+K]+	127.05197	125.8
[M+H-H2O]+	71.086070	114.8
[M+HCOO]-	133.08701	139.3
[M+CH3COO]-	147.10266	165.2
[M+Na-2H]-	109.06348	123.1
[M]+	88.088261	117.6
[M]-	88.089359	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe