CID 64087146

Methyl n-(but-3-yn-1-yl)carbamate

Structural Information

Molecular Formula

SMILES

COC(=O)NCCC#C

InChI

InChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h1H,4-5H2,2H3,(H,7,8)

InChIKey

LJPHYXIRXHSNCJ-UHFFFAOYSA-N

Compound name

methyl N-but-3-ynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 127.06333 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]+	128.07061	125.2
[M+Na]+	150.05255	134.1
[M-H]-	126.05605	125.0
[M+NH4]+	145.09715	144.8
[M+K]+	166.02649	133.5
[M+H-H2O]+	110.06059	114.4
[M+HCOO]-	172.06153	144.1
[M+CH3COO]-	186.07718	181.8
[M+Na-2H]-	148.03800	130.6
[M]+	127.06278	121.0
[M]-	127.06388	121.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe