CID 3017533

Butyl (1-oxoallyl)carbamate

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CCCCOC(=O)NC(=O)C=C

InChI

InChI=1S/C8H13NO3/c1-3-5-6-12-8(11)9-7(10)4-2/h4H,2-3,5-6H2,1H3,(H,9,10,11)

InChIKey

IUGOJGRUYWFWTO-UHFFFAOYSA-N

Compound name

butyl N-prop-2-enoylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 171.08954 Da
Monoisotopic Mass: 1.6
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]+	172.09682	137.9
[M+Na]+	194.07876	144.0
[M-H]-	170.08226	138.1
[M+NH4]+	189.12336	158.0
[M+K]+	210.05270	143.8
[M+H-H2O]+	154.08680	132.6
[M+HCOO]-	216.08774	161.5
[M+CH3COO]-	230.10339	180.9
[M+Na-2H]-	192.06421	141.6
[M]+	171.08899	139.8
[M]-	171.09009	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe