PubChemLite - 577989-36-7 (C24H20N4O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CS5

InChI

InChI=1S/C24H20N4O3S2/c1-3-10-28-23(21-9-6-11-32-21)26-27-24(28)33-14-22(29)25-17-13-19-16(12-20(17)30-2)15-7-4-5-8-18(15)31-19/h3-9,11-13H,1,10,14H2,2H3,(H,25,29)

InChIKey

PHVOKBLYODPCRV-UHFFFAOYSA-N

Compound name

N-(2-methoxydibenzofuran-3-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

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]+	477.10498	211.2
[M+Na]+	499.08692	224.3
[M-H]-	475.09042	222.6
[M+NH4]+	494.13152	223.1
[M+K]+	515.06086	218.8
[M+H-H2O]+	459.09496	206.3
[M+HCOO]-	521.09590	225.7
[M+CH3COO]-	535.11155	221.8
[M+Na-2H]-	497.07237	208.9
[M]+	476.09715	223.9
[M]-	476.09825	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10498

211.2

[M+Na]+

499.08692

224.3

[M-H]-

475.09042

222.6

[M+NH4]+

494.13152

223.1

[M+K]+

515.06086

218.8

[M+H-H2O]+

459.09496

206.3

[M+HCOO]-

521.09590

225.7

[M+CH3COO]-

535.11155

221.8

[M+Na-2H]-

497.07237

208.9

[M]+

476.09715

223.9

[M]-

476.09825

223.9

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

577989-36-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe