CID 3071661

Brn 4813545

Structural Information

Molecular Formula
C12H8ClN3O2
SMILES
CN1C2=C(C=N1)C(=O)OC(=N2)C3=CC=CC=C3Cl
InChI
InChI=1S/C12H8ClN3O2/c1-16-10-8(6-14-16)12(17)18-11(15-10)7-4-2-3-5-9(7)13/h2-6H,1H3
InChIKey
ZOUGVSJRACYZCD-UHFFFAOYSA-N
Compound name
6-(2-chlorophenyl)-1-methylpyrazolo[3,4-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.03052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03780 152.7
[M+Na]+ 284.01974 171.1
[M+NH4]+ 279.06434 160.9
[M+K]+ 299.99368 165.3
[M-H]- 260.02324 157.1
[M+Na-2H]- 282.00519 161.4
[M]+ 261.02997 157.1
[M]- 261.03107 157.1
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.