PubChemLite - 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2h)-one (C24H24IN3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NC3=C(C(=O)CCC3)CC4=CC(=CC=C4)I

InChI

InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1

InChIKey

QNURTFDBHAQRSI-OAHLLOKOSA-N

Compound name

(4R)-3-[4-[[2-[(3-iodophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-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]+	514.09858	206.5
[M+Na]+	536.08052	204.1
[M-H]-	512.08402	206.3
[M+NH4]+	531.12512	208.1
[M+K]+	552.05446	202.2
[M+H-H2O]+	496.08856	190.4
[M+HCOO]-	558.08950	216.3
[M+CH3COO]-	572.10515	209.0
[M+Na-2H]-	534.06597	194.3
[M]+	513.09075	197.5
[M]-	513.09185	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09858

206.5

[M+Na]+

536.08052

204.1

[M-H]-

512.08402

206.3

[M+NH4]+

531.12512

208.1

[M+K]+

552.05446

202.2

[M+H-H2O]+

496.08856

190.4

[M+HCOO]-

558.08950

216.3

[M+CH3COO]-

572.10515

209.0

[M+Na-2H]-

534.06597

194.3

[M]+

513.09075

197.5

[M]-

513.09185

197.5

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

6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe