CID 7172302

3-(tert-butoxy)prop-1-yne

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)(C)OCC#C

InChI

InChI=1S/C7H12O/c1-5-6-8-7(2,3)4/h1H,6H2,2-4H3

InChIKey

QIGSPXPODKLGRK-UHFFFAOYSA-N

Compound name

2-methyl-2-prop-2-ynoxypropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 182
Patents: 112.08881 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]+	113.096086	123.6
[M+Na]+	135.078028	133.5
[M-H]-	111.081534	123.9
[M+NH4]+	130.122633	144.5
[M+K]+	151.051968	132.7
[M+H-H2O]+	95.086070	114.1
[M+HCOO]-	157.087011	140.6
[M+CH3COO]-	171.102661	179.6
[M+Na-2H]-	133.063476	130.3
[M]+	112.08826142	120.3
[M]-	112.08935858	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe