CID 66576257

Bf844

Structural Information

Molecular Formula
C21H19ClN4O
SMILES
CC(C)(CN1C2=NN=C(C(=C2C(=N1)C3=CC=CC=C3)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3
InChIKey
TVNSCKMVODVWRS-UHFFFAOYSA-N
Compound name
1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

378.12473 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13201 192.9
[M+Na]+ 401.11395 203.9
[M-H]- 377.11745 197.7
[M+NH4]+ 396.15855 202.2
[M+K]+ 417.08789 195.0
[M+H-H2O]+ 361.12199 181.6
[M+HCOO]- 423.12293 204.5
[M+CH3COO]- 437.13858 202.2
[M+Na-2H]- 399.09940 197.1
[M]+ 378.12418 197.1
[M]- 378.12528 197.1
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