CID 57470525

3-(2-methylpropoxy)prop-1-yne

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)COCC#C

InChI

InChI=1S/C7H12O/c1-4-5-8-6-7(2)3/h1,7H,5-6H2,2-3H3

InChIKey

AVUQTGFHAOTVMS-UHFFFAOYSA-N

Compound name

2-methyl-1-prop-2-ynoxypropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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]+	113.096086	121.3
[M+Na]+	135.078028	130.5
[M-H]-	111.081534	121.2
[M+NH4]+	130.122633	141.9
[M+K]+	151.051968	129.7
[M+H-H2O]+	95.086070	111.2
[M+HCOO]-	157.087011	138.8
[M+CH3COO]-	171.102661	180.7
[M+Na-2H]-	133.063476	126.5
[M]+	112.08826142	117.9
[M]-	112.08935858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe