CID 9575793

Chembl294434

Structural Information

Molecular Formula
C22H20N4O3
SMILES
C=CCO/N=C(\C#N)/C(=O)NCC1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H20N4O3/c1-2-13-28-26-20(15-23)21(27)24-16-19-14-22(29-25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h2-12H,1,13-14,16H2,(H,24,27)/b26-20+
InChIKey
RMRUPVIGNAVRCB-LHLOQNFPSA-N
Compound name
(1E)-2-[(5,5-diphenyl-4H-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

388.15353 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16081 197.8
[M+Na]+ 411.14275 204.5
[M-H]- 387.14625 204.5
[M+NH4]+ 406.18735 207.4
[M+K]+ 427.11669 198.4
[M+H-H2O]+ 371.15079 180.5
[M+HCOO]- 433.15173 216.3
[M+CH3COO]- 447.16738 231.0
[M+Na-2H]- 409.12820 199.5
[M]+ 388.15298 193.3
[M]- 388.15408 193.3
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.