CID 6386

Tert-butanol

Structural Information

Molecular Formula

C₄H₁₀O

SMILES

CC(C)(C)O

InChI

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

InChIKey

DKGAVHZHDRPRBM-UHFFFAOYSA-N

Compound name

2-methylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1337
References: 221269
Patents: 74.073166 Da
Monoisotopic Mass: 0.5
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]+	75.080442	112.9
[M+Na]+	97.062384	121.1
[M-H]-	73.065890	112.5
[M+NH4]+	92.106989	136.9
[M+K]+	113.03632	121.4
[M+H-H2O]+	57.070426	110.0
[M+HCOO]-	119.07137	134.6
[M+CH3COO]-	133.08702	160.7
[M+Na-2H]-	95.047832	121.3
[M]+	74.072617	112.5
[M]-	74.073715	112.5

Literature stripe

literature stripe

Patent stripe

patents stripe