CID 135500017

3-benzoyl-5-(4-chlorophenyl)isoxazolo(4,3-d)pyrimidin-7(6h)-one

Structural Information

Molecular Formula
C18H10ClN3O3
SMILES
C1=CC=C(C=C1)C(=O)C2=C3C(=NO2)C(=O)NC(=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H10ClN3O3/c19-12-8-6-11(7-9-12)17-20-13-14(18(24)21-17)22-25-16(13)15(23)10-4-2-1-3-5-10/h1-9H,(H,20,21,24)
InChIKey
QNRODYDBQABYQK-UHFFFAOYSA-N
Compound name
3-benzoyl-5-(4-chlorophenyl)-6H-[1,2]oxazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.04108 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04836 178.1
[M+Na]+ 374.03030 190.3
[M-H]- 350.03380 185.4
[M+NH4]+ 369.07490 188.2
[M+K]+ 390.00424 183.6
[M+H-H2O]+ 334.03834 168.0
[M+HCOO]- 396.03928 192.8
[M+CH3COO]- 410.05493 189.3
[M+Na-2H]- 372.01575 182.6
[M]+ 351.04053 183.0
[M]- 351.04163 183.0
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.