CID 135489891

Nsc691987

Structural Information

Molecular Formula
C19H13N3O2
SMILES
C1=CC=C(C=C1)C2=CN(C3=C2C(=O)NC=N3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H13N3O2/c23-18-16-15(13-7-3-1-4-8-13)11-22(17(16)20-12-21-18)19(24)14-9-5-2-6-10-14/h1-12H,(H,20,21,23)
InChIKey
YDBFIGPAHUHCLW-UHFFFAOYSA-N
Compound name
7-benzoyl-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10805 172.6
[M+Na]+ 338.08999 183.0
[M-H]- 314.09349 179.1
[M+NH4]+ 333.13459 184.6
[M+K]+ 354.06393 175.5
[M+H-H2O]+ 298.09803 162.2
[M+HCOO]- 360.09897 192.6
[M+CH3COO]- 374.11462 183.6
[M+Na-2H]- 336.07544 177.6
[M]+ 315.10022 173.2
[M]- 315.10132 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.