CID 9575798

Chembl62667

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CC(C)(C)C1CC(=NO1)CNC(=O)/C(=N/OCC2=CC=CC=C2)/C#N
InChI
InChI=1S/C18H22N4O3/c1-18(2,3)16-9-14(21-25-16)11-20-17(23)15(10-19)22-24-12-13-7-5-4-6-8-13/h4-8,16H,9,11-12H2,1-3H3,(H,20,23)/b22-15+
InChIKey
QOOCZDOCWDUISB-PXLXIMEGSA-N
Compound name
(1E)-2-[(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-2-oxo-N-phenylmethoxyethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1692 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 185.8
[M+Na]+ 365.15842 191.4
[M-H]- 341.16192 190.4
[M+NH4]+ 360.20302 196.1
[M+K]+ 381.13236 189.3
[M+H-H2O]+ 325.16646 169.7
[M+HCOO]- 387.16740 202.8
[M+CH3COO]- 401.18305 225.0
[M+Na-2H]- 363.14387 187.4
[M]+ 342.16865 182.3
[M]- 342.16975 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.