CID 3071185

Brn 6433428

Structural Information

Molecular Formula

C₁₉H₁₇N₅

SMILES

C1CCN(C1)C2=NN3C(=NN=C3C4=CC=CC=C42)C5=CC=CC=C5

InChI

InChI=1S/C19H17N5/c1-2-8-14(9-3-1)17-20-21-18-15-10-4-5-11-16(15)19(22-24(17)18)23-12-6-7-13-23/h1-5,8-11H,6-7,12-13H2

InChIKey

XCYPTFZMNWGGEH-UHFFFAOYSA-N

Compound name

3-phenyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 315.1484 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.15568	173.9
[M+Na]+	338.13762	183.8
[M-H]-	314.14112	179.5
[M+NH4]+	333.18222	186.5
[M+K]+	354.11156	176.2
[M+H-H2O]+	298.14566	161.8
[M+HCOO]-	360.14660	190.6
[M+CH3COO]-	374.16225	184.0
[M+Na-2H]-	336.12307	177.0
[M]+	315.14785	173.4
[M]-	315.14895	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe