CID 3074591

Isoxazolo(4,3-d)pyrimidin-7(6h)-one, 3-benzoyl-6-(phenylmethyl)-

Structural Information

Molecular Formula
C19H13N3O3
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(ON=C3C2=O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H13N3O3/c23-17(14-9-5-2-6-10-14)18-15-16(21-25-18)19(24)22(12-20-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKey
UTQRMLOZSILRKS-UHFFFAOYSA-N
Compound name
3-benzoyl-6-benzyl-[1,2]oxazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0957 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10298 175.6
[M+Na]+ 354.08492 186.3
[M-H]- 330.08842 184.0
[M+NH4]+ 349.12952 186.1
[M+K]+ 370.05886 181.4
[M+H-H2O]+ 314.09296 164.7
[M+HCOO]- 376.09390 196.2
[M+CH3COO]- 390.10955 187.2
[M+Na-2H]- 352.07037 181.3
[M]+ 331.09515 179.9
[M]- 331.09625 179.9
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.