PubChemLite - Nsc691836 (C23H19N7O)

Structural Information

Molecular Formula

SMILES

CC1=NNC(=O)C1C2CC(=NN3C2=NN=C3C4=CC=CC=C4)C5=CNC6=CC=CC=C65

InChI

InChI=1S/C23H19N7O/c1-13-20(23(31)28-25-13)16-11-19(17-12-24-18-10-6-5-9-15(17)18)29-30-21(26-27-22(16)30)14-7-3-2-4-8-14/h2-10,12,16,20,24H,11H2,1H3,(H,28,31)

InChIKey

YPFJTQHFVXMZRH-UHFFFAOYSA-N

Compound name

4-[6-(1H-indol-3-yl)-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-methyl-1,4-dihydropyrazol-5-one

Related CIDs

2D Structure

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]+	410.17238	196.7
[M+Na]+	432.15432	207.2
[M-H]-	408.15782	202.7
[M+NH4]+	427.19892	203.5
[M+K]+	448.12826	197.6
[M+H-H2O]+	392.16236	185.1
[M+HCOO]-	454.16330	208.9
[M+CH3COO]-	468.17895	204.4
[M+Na-2H]-	430.13977	193.3
[M]+	409.16455	195.8
[M]-	409.16565	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.17238

196.7

[M+Na]+

432.15432

207.2

[M-H]-

408.15782

202.7

[M+NH4]+

427.19892

203.5

[M+K]+

448.12826

197.6

[M+H-H2O]+

392.16236

185.1

[M+HCOO]-

454.16330

208.9

[M+CH3COO]-

468.17895

204.4

[M+Na-2H]-

430.13977

193.3

[M]+

409.16455

195.8

[M]-

409.16565

195.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc691836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe