CID 9333

Meparfynol carbamate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CCC(C)(C#C)OC(=O)N

InChI

InChI=1S/C7H11NO2/c1-4-7(3,5-2)10-6(8)9/h1H,5H2,2-3H3,(H2,8,9)

InChIKey

GXCDLJXPZVCHBX-UHFFFAOYSA-N

Compound name

3-methylpent-1-yn-3-yl carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 1431
Patents: 141.07898 Da
Monoisotopic Mass: 0.6
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]+	142.086256	132.8
[M+Na]+	164.068198	141.5
[M-H]-	140.071704	132.3
[M+NH4]+	159.112803	151.6
[M+K]+	180.042138	140.9
[M+H-H2O]+	124.076240	122.4
[M+HCOO]-	186.077181	149.3
[M+CH3COO]-	200.092831	184.8
[M+Na-2H]-	162.053646	137.0
[M]+	141.07843142	127.6
[M]-	141.07952858	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe