CID 9575799

Chembl60000

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CC(C)(C)C1CC(=NO1)CNC(=O)/C(=N/OCC2=CN=CC=C2)/C#N
InChI
InChI=1S/C17H21N5O3/c1-17(2,3)15-7-13(21-25-15)10-20-16(23)14(8-18)22-24-11-12-5-4-6-19-9-12/h4-6,9,15H,7,10-11H2,1-3H3,(H,20,23)/b22-14+
InChIKey
ONDUEQSNYWSSOS-HYARGMPZSA-N
Compound name
(1E)-2-[(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-2-oxo-N-(pyridin-3-ylmethoxy)ethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.16443 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 183.1
[M+Na]+ 366.15365 188.5
[M-H]- 342.15715 186.3
[M+NH4]+ 361.19825 191.9
[M+K]+ 382.12759 187.0
[M+H-H2O]+ 326.16169 166.0
[M+HCOO]- 388.16263 199.1
[M+CH3COO]- 402.17828 224.8
[M+Na-2H]- 364.13910 185.2
[M]+ 343.16388 179.5
[M]- 343.16498 179.5
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.