PubChemLite - Chembl476350 (C21H19BrF3N5O3S)

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)Br

InChI

InChI=1S/C21H19BrF3N5O3S/c22-13-1-3-14(4-2-13)26-20(34)28-27-18-16-11-15(33-21(23,24)25)5-6-17(16)30(19(18)31)12-29-7-9-32-10-8-29/h1-6,11,31H,7-10,12H2,(H,26,34)

InChIKey

VQSUNFIWVJRMCG-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]iminothiourea

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]+	558.04168	212.9
[M+Na]+	580.02362	222.3
[M-H]-	556.02712	221.1
[M+NH4]+	575.06822	220.8
[M+K]+	595.99756	209.8
[M+H-H2O]+	540.03166	207.0
[M+HCOO]-	602.03260	223.4
[M+CH3COO]-	616.04825	246.7
[M+Na-2H]-	578.00907	215.6
[M]+	557.03385	231.1
[M]-	557.03495	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.04168

212.9

[M+Na]+

580.02362

222.3

[M-H]-

556.02712

221.1

[M+NH4]+

575.06822

220.8

[M+K]+

595.99756

209.8

[M+H-H2O]+

540.03166

207.0

[M+HCOO]-

602.03260

223.4

[M+CH3COO]-

616.04825

246.7

[M+Na-2H]-

578.00907

215.6

[M]+

557.03385

231.1

[M]-

557.03495

231.1

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

Chembl476350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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