CID 161930

Icilin

Structural Information

Molecular Formula
C16H13N3O4
SMILES
C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
InChIKey
RCEFMOGVOYEGJN-UHFFFAOYSA-N
Compound name
3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

199
References

3902
Patents

311.0906 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 169.0
[M+Na]+ 334.07982 174.7
[M-H]- 310.08332 173.7
[M+NH4]+ 329.12442 178.0
[M+K]+ 350.05376 164.9
[M+H-H2O]+ 294.08786 163.5
[M+HCOO]- 356.08880 186.9
[M+CH3COO]- 370.10445 194.5
[M+Na-2H]- 332.06527 174.7
[M]+ 311.09005 162.9
[M]- 311.09115 162.9
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

patents stripe