CID 69019

3-methyl-1-butyne

Structural Information

Molecular Formula

C₅H₈

SMILES

CC(C)C#C

InChI

InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3

InChIKey

USCSRAJGJYMJFZ-UHFFFAOYSA-N

Compound name

3-methylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 33301
Patents: 68.0626 Da
Monoisotopic Mass: 1.7
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]+	69.069876	110.6
[M+Na]+	91.051818	120.6
[M-H]-	67.055324	111.0
[M+NH4]+	86.096423	132.9
[M+K]+	107.02576	119.8
[M+H-H2O]+	51.059860	101.1
[M+HCOO]-	113.06080	128.5
[M+CH3COO]-	127.07645	173.6
[M+Na-2H]-	89.037266	116.9
[M]+	68.062051	105.3
[M]-	68.063149	105.3

Literature stripe

literature stripe

Patent stripe

patents stripe