CID 6405

2-methyl-2-butanol

Structural Information

Molecular Formula

C₅H₁₂O

SMILES

CCC(C)(C)O

InChI

InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

InChIKey

MSXVEPNJUHWQHW-UHFFFAOYSA-N

Compound name

2-methylbutan-2-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 150
References: 94563
Patents: 88.08881 Da
Monoisotopic Mass: 0.9
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	117.6
[M+Na]+	111.078028	125.4
[M-H]-	87.081534	117.1
[M+NH4]+	106.122633	141.1
[M+K]+	127.051968	125.4
[M+H-H2O]+	71.086070	114.5
[M+HCOO]-	133.087011	139.0
[M+CH3COO]-	147.102661	163.8
[M+Na-2H]-	109.063476	125.5
[M]+	88.08826142	117.6
[M]-	88.08935858	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe