CID 9575792

Chembl60848

Structural Information

Molecular Formula
C16H16N4O3
SMILES
C=CCO/N=C(\C#N)/C(=O)NCC1=NOC(C1)C2=CC=CC=C2
InChI
InChI=1S/C16H16N4O3/c1-2-8-22-20-14(10-17)16(21)18-11-13-9-15(23-19-13)12-6-4-3-5-7-12/h2-7,15H,1,8-9,11H2,(H,18,21)/b20-14+
InChIKey
BEZXDYORAMSVCA-XSFVSMFZSA-N
Compound name
(1E)-2-oxo-2-[(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-N-prop-2-enoxyethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.12225 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 174.8
[M+Na]+ 335.11147 181.2
[M-H]- 311.11497 179.4
[M+NH4]+ 330.15607 185.9
[M+K]+ 351.08541 178.2
[M+H-H2O]+ 295.11951 158.3
[M+HCOO]- 357.12045 194.0
[M+CH3COO]- 371.13610 219.2
[M+Na-2H]- 333.09692 176.6
[M]+ 312.12170 170.6
[M]- 312.12280 170.6
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.