CID 3071211

Brn 6445976

Structural Information

Molecular Formula
C20H16F3N5
SMILES
C1CCN(C1)C2=NN3C(=NN=C3C4=CC=CC=C42)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C20H16F3N5/c21-20(22,23)14-7-5-6-13(12-14)17-24-25-18-15-8-1-2-9-16(15)19(26-28(17)18)27-10-3-4-11-27/h1-2,5-9,12H,3-4,10-11H2
InChIKey
BGAQQIDBIMBGGU-UHFFFAOYSA-N
Compound name
6-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.13577 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14305 190.1
[M+Na]+ 406.12499 201.0
[M-H]- 382.12849 192.5
[M+NH4]+ 401.16959 200.3
[M+K]+ 422.09893 192.2
[M+H-H2O]+ 366.13303 176.1
[M+HCOO]- 428.13397 201.6
[M+CH3COO]- 442.14962 198.5
[M+Na-2H]- 404.11044 191.1
[M]+ 383.13522 187.1
[M]- 383.13632 187.1
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

No patent data available for this compound.