CID 3078142

120116-62-3

Structural Information

Molecular Formula
C20H18ClN5
SMILES
C1CCN(C1)CC2=NN=C3N2N=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C20H18ClN5/c21-15-8-9-16-17(12-15)19(14-6-2-1-3-7-14)24-26-18(22-23-20(16)26)13-25-10-4-5-11-25/h1-3,6-9,12H,4-5,10-11,13H2
InChIKey
UYQJIZBJWCTJPZ-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-3-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13234 186.8
[M+Na]+ 386.11428 197.6
[M-H]- 362.11778 192.0
[M+NH4]+ 381.15888 198.4
[M+K]+ 402.08822 188.7
[M+H-H2O]+ 346.12232 174.1
[M+HCOO]- 408.12326 198.1
[M+CH3COO]- 422.13891 196.1
[M+Na-2H]- 384.09973 187.7
[M]+ 363.12451 188.8
[M]- 363.12561 188.8
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.