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]+ 316.108046 172.6
[M+Na]+ 338.089988 183.0
[M-H]- 314.093494 179.1
[M+NH4]+ 333.134593 184.6
[M+K]+ 354.063928 175.5
[M+H-H2O]+ 298.098030 162.2
[M+HCOO]- 360.098971 192.6
[M+CH3COO]- 374.114621 183.6
[M+Na-2H]- 336.075436 177.6
[M]+ 315.10022142 173.2
[M]- 315.10131858 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.