CID 28482

3-methyl-4-phenylisoxazolo[3,4-d]pyridazin-7(6h)-one

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CC1=C2C(=NNC(=O)C2=NO1)C3=CC=CC=C3
InChI
InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)
InChIKey
YUQZAUWIHXYWKC-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

40
Patents

227.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 147.0
[M+Na]+ 250.05869 159.7
[M-H]- 226.06219 151.5
[M+NH4]+ 245.10329 162.3
[M+K]+ 266.03263 155.4
[M+H-H2O]+ 210.06673 138.6
[M+HCOO]- 272.06767 168.2
[M+CH3COO]- 286.08332 160.5
[M+Na-2H]- 248.04414 155.1
[M]+ 227.06892 150.0
[M]- 227.07002 150.0
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