CID 3073413

148680-57-3

Structural Information

Molecular Formula
C22H22ClFN6O
SMILES
C1CN(CCN1CN2C(=O)C3CC(=NN3C=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)F
InChI
InChI=1S/C22H22ClFN6O/c23-17-3-1-16(2-4-17)20-13-21-22(31)30(25-14-29(21)26-20)15-27-9-11-28(12-10-27)19-7-5-18(24)6-8-19/h1-8,14,21H,9-13,15H2
InChIKey
ZDTNFTOUXIZBGB-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,3a-dihydropyrazolo[1,5-d][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.15277 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16005 209.0
[M+Na]+ 463.14199 216.7
[M-H]- 439.14549 212.2
[M+NH4]+ 458.18659 212.6
[M+K]+ 479.11593 206.8
[M+H-H2O]+ 423.15003 192.6
[M+HCOO]- 485.15097 212.2
[M+CH3COO]- 499.16662 214.2
[M+Na-2H]- 461.12744 205.6
[M]+ 440.15222 204.7
[M]- 440.15332 204.7
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.