CID 22352708

4-(tert-butoxy)butan-2-ol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CC(CCOC(C)(C)C)O

InChI

InChI=1S/C8H18O2/c1-7(9)5-6-10-8(2,3)4/h7,9H,5-6H2,1-4H3

InChIKey

FXMSTCZCFZLJTC-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxy]butan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 146.13068 Da
Monoisotopic Mass: 1.2
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]+	147.13796	134.9
[M+Na]+	169.11990	141.3
[M-H]-	145.12340	133.9
[M+NH4]+	164.16450	156.1
[M+K]+	185.09384	141.4
[M+H-H2O]+	129.12794	131.1
[M+HCOO]-	191.12888	154.6
[M+CH3COO]-	205.14453	175.0
[M+Na-2H]-	167.10535	139.9
[M]+	146.13013	136.8
[M]-	146.13123	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe