CID 690939

Brn 4819251

Structural Information

Molecular Formula
C17H10ClN3O2
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)OC(=N3)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H10ClN3O2/c18-14-9-5-4-8-12(14)16-20-15-13(17(22)23-16)10-19-21(15)11-6-2-1-3-7-11/h1-10H
InChIKey
VVPBFKKLJUKGSU-UHFFFAOYSA-N
Compound name
6-(2-chlorophenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

323.04614 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05342 172.2
[M+Na]+ 346.03536 185.7
[M-H]- 322.03886 180.6
[M+NH4]+ 341.07996 184.4
[M+K]+ 362.00930 179.2
[M+H-H2O]+ 306.04340 161.7
[M+HCOO]- 368.04434 189.3
[M+CH3COO]- 382.05999 184.6
[M+Na-2H]- 344.02081 178.4
[M]+ 323.04559 178.3
[M]- 323.04669 178.3
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

patents stripe