PubChemLite - Chembl476549 (C21H19F3N6O5S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=C2O)N=NC(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19F3N6O5S/c22-21(23,24)35-15-5-6-17-16(11-15)18(19(31)29(17)12-28-7-9-34-10-8-28)26-27-20(36)25-13-1-3-14(4-2-13)30(32)33/h1-6,11,31H,7-10,12H2,(H,25,36)

InChIKey

WGGIUNUTGDITQL-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-nitrophenyl)thiourea

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]+	525.11623	210.7
[M+Na]+	547.09817	214.3
[M-H]-	523.10167	216.6
[M+NH4]+	542.14277	213.9
[M+K]+	563.07211	206.1
[M+H-H2O]+	507.10621	202.3
[M+HCOO]-	569.10715	223.7
[M+CH3COO]-	583.12280	242.1
[M+Na-2H]-	545.08362	216.8
[M]+	524.10840	208.2
[M]-	524.10950	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11623

210.7

[M+Na]+

547.09817

214.3

[M-H]-

523.10167

216.6

[M+NH4]+

542.14277

213.9

[M+K]+

563.07211

206.1

[M+H-H2O]+

507.10621

202.3

[M+HCOO]-

569.10715

223.7

[M+CH3COO]-

583.12280

242.1

[M+Na-2H]-

545.08362

216.8

[M]+

524.10840

208.2

[M]-

524.10950

208.2

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

Chembl476549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe