PubChemLite - Brn 4605096 (C24H22N6O2S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=NC2=CC=C(C=C2)C3=NNC(=S)O3)N=NC4=CC=C(C=C4)OC

InChI

InChI=1S/C24H22N6O2S/c1-30(2)20-12-6-16(7-13-20)22(27-26-19-10-14-21(31-3)15-11-19)25-18-8-4-17(5-9-18)23-28-29-24(33)32-23/h4-15H,1-3H3,(H,29,33)

InChIKey

LIKCOLQTIKQFHH-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-N-(4-methoxyphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide

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]+	459.15978	212.7
[M+Na]+	481.14172	219.6
[M-H]-	457.14522	228.1
[M+NH4]+	476.18632	219.8
[M+K]+	497.11566	215.1
[M+H-H2O]+	441.14976	200.4
[M+HCOO]-	503.15070	235.9
[M+CH3COO]-	517.16635	222.2
[M+Na-2H]-	479.12717	214.9
[M]+	458.15195	218.1
[M]-	458.15305	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15978

212.7

[M+Na]+

481.14172

219.6

[M-H]-

457.14522

228.1

[M+NH4]+

476.18632

219.8

[M+K]+

497.11566

215.1

[M+H-H2O]+

441.14976

200.4

[M+HCOO]-

503.15070

235.9

[M+CH3COO]-

517.16635

222.2

[M+Na-2H]-

479.12717

214.9

[M]+

458.15195

218.1

[M]-

458.15305

218.1

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

Brn 4605096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe