CID 9575805

Chembl294436

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃

SMILES

CC(C)(C)C1=CC(=NO1)CNC(=O)/C(=N/OCC=C)/C#N

InChI

InChI=1S/C14H18N4O3/c1-5-6-20-18-11(8-15)13(19)16-9-10-7-12(21-17-10)14(2,3)4/h5,7H,1,6,9H2,2-4H3,(H,16,19)/b18-11+

InChIKey

VCVCAKWZUQXMTP-WOJGMQOQSA-N

Compound name

(1E)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylamino]-2-oxo-N-prop-2-enoxyethanimidoyl cyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.13788 Da
Monoisotopic Mass: 2.5
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]+	291.145156	171.1
[M+Na]+	313.127098	177.9
[M-H]-	289.130604	173.9
[M+NH4]+	308.171703	183.8
[M+K]+	329.101038	177.5
[M+H-H2O]+	273.135140	156.2
[M+HCOO]-	335.136081	189.6
[M+CH3COO]-	349.151731	217.1
[M+Na-2H]-	311.112546	173.5
[M]+	290.13733142	169.3
[M]-	290.13842858	169.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.