PubChemLite - (4e)-5-methyl-2-phenyl-4-[[4-(4-phenyl-5-thioxo-1h-1,2,4-triazol-3-yl)phenyl]hydrazono]pyrazol-3-one (C24H19N7OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)C4=NNC(=S)N4C5=CC=CC=C5

InChI

InChI=1S/C24H19N7OS/c1-16-21(23(32)31(29-16)20-10-6-3-7-11-20)26-25-18-14-12-17(13-15-18)22-27-28-24(33)30(22)19-8-4-2-5-9-19/h2-15,29H,1H3,(H,28,33)

InChIKey

OFHMNRKYNMSZMM-UHFFFAOYSA-N

Compound name

5-methyl-2-phenyl-4-[[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1H-pyrazol-3-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]+	454.14446	207.0
[M+Na]+	476.12640	219.2
[M-H]-	452.12990	219.4
[M+NH4]+	471.17100	212.8
[M+K]+	492.10034	208.6
[M+H-H2O]+	436.13444	195.8
[M+HCOO]-	498.13538	226.2
[M+CH3COO]-	512.15103	216.4
[M+Na-2H]-	474.11185	206.7
[M]+	453.13663	210.1
[M]-	453.13773	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14446

207.0

[M+Na]+

476.12640

219.2

[M-H]-

452.12990

219.4

[M+NH4]+

471.17100

212.8

[M+K]+

492.10034

208.6

[M+H-H2O]+

436.13444

195.8

[M+HCOO]-

498.13538

226.2

[M+CH3COO]-

512.15103

216.4

[M+Na-2H]-

474.11185

206.7

[M]+

453.13663

210.1

[M]-

453.13773

210.1

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

(4e)-5-methyl-2-phenyl-4-[[4-(4-phenyl-5-thioxo-1h-1,2,4-triazol-3-yl)phenyl]hydrazono]pyrazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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