CID 9575796

Chembl64365

Structural Information

Molecular Formula

C₁₄H₂₀N₄O₃

SMILES

CC(C)(C)C1CC(=NO1)CNC(=O)/C(=N/OCC=C)/C#N

InChI

InChI=1S/C14H20N4O3/c1-5-6-20-18-11(8-15)13(19)16-9-10-7-12(21-17-10)14(2,3)4/h5,12H,1,6-7,9H2,2-4H3,(H,16,19)/b18-11+

InChIKey

LLIOFIGHPBXPTA-WOJGMQOQSA-N

Compound name

(1E)-2-[(5-tert-butyl-4,5-dihydro-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: 292.15353 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]+	293.160806	170.9
[M+Na]+	315.142748	176.8
[M-H]-	291.146254	173.4
[M+NH4]+	310.187353	183.5
[M+K]+	331.116688	176.6
[M+H-H2O]+	275.150790	156.1
[M+HCOO]-	337.151731	188.2
[M+CH3COO]-	351.167381	217.4
[M+Na-2H]-	313.128196	172.7
[M]+	292.15298142	167.9
[M]-	292.15407858	167.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.