CID 135435187

Chembl362625

Structural Information

Molecular Formula
C18H11N5O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(C(=O)NC=N3)N=C2C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H11N5O3/c24-18-16-17(19-10-20-18)22-15(11-4-2-1-3-5-11)14(21-16)12-6-8-13(9-7-12)23(25)26/h1-10H,(H,19,20,22,24)
InChIKey
WPECUOIFXFNIMR-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-7-phenyl-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.08618 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09346 178.3
[M+Na]+ 368.07540 186.3
[M-H]- 344.07890 183.0
[M+NH4]+ 363.12000 184.4
[M+K]+ 384.04934 174.6
[M+H-H2O]+ 328.08344 170.1
[M+HCOO]- 390.08438 196.0
[M+CH3COO]- 404.10003 204.2
[M+Na-2H]- 366.06085 188.7
[M]+ 345.08563 175.2
[M]- 345.08673 175.2
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.