CID 6481187

4-(2-methyl-7-oxo-3,4-diphenyl-pyrazolo[3,4-d]pyridazin-6-yl)benzoic acid

Structural Information

Molecular Formula
C25H18N4O3
SMILES
CN1C(=C2C(=NN(C(=O)C2=N1)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H18N4O3/c1-28-23(17-10-6-3-7-11-17)20-21(16-8-4-2-5-9-16)27-29(24(30)22(20)26-28)19-14-12-18(13-15-19)25(31)32/h2-15H,1H3,(H,31,32)
InChIKey
ROBRPNMGVDWXGK-UHFFFAOYSA-N
Compound name
4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.13788 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14516 203.3
[M+Na]+ 445.12710 213.9
[M-H]- 421.13060 212.0
[M+NH4]+ 440.17170 209.0
[M+K]+ 461.10104 205.3
[M+H-H2O]+ 405.13514 190.4
[M+HCOO]- 467.13608 220.4
[M+CH3COO]- 481.15173 212.0
[M+Na-2H]- 443.11255 204.9
[M]+ 422.13733 205.8
[M]- 422.13843 205.8
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.