CID 136653617

Ko-947

Structural Information

Molecular Formula
C21H17N5O
SMILES
C1C2=CC3=C(C=C2NC(=O)N1CC4=CC=CC=C4)NN=C3C5=CC=NC=C5
InChI
InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)
InChIKey
ODIUJYZERXVGEI-UHFFFAOYSA-N
Compound name
6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

77
Patents

355.1433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15058 186.1
[M+Na]+ 378.13252 195.3
[M-H]- 354.13602 188.7
[M+NH4]+ 373.17712 193.7
[M+K]+ 394.10646 185.0
[M+H-H2O]+ 338.14056 173.7
[M+HCOO]- 400.14150 198.3
[M+CH3COO]- 414.15715 193.8
[M+Na-2H]- 376.11797 190.4
[M]+ 355.14275 182.7
[M]- 355.14385 182.7
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