PubChemLite - Chembl477806 (C22H22F3N5O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=C2O)N=NC(=S)NCC4=CC=CC=C4

InChI

InChI=1S/C22H22F3N5O3S/c23-22(24,25)33-16-6-7-18-17(12-16)19(20(31)30(18)14-29-8-10-32-11-9-29)27-28-21(34)26-13-15-4-2-1-3-5-15/h1-7,12,31H,8-11,13-14H2,(H,26,34)

InChIKey

SGGJZSLALNRHJL-UHFFFAOYSA-N

Compound name

1-benzyl-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]+	494.14684	211.0
[M+Na]+	516.12878	217.1
[M-H]-	492.13228	216.7
[M+NH4]+	511.17338	217.0
[M+K]+	532.10272	212.0
[M+H-H2O]+	476.13682	198.4
[M+HCOO]-	538.13776	223.2
[M+CH3COO]-	552.15341	242.6
[M+Na-2H]-	514.11423	212.9
[M]+	493.13901	211.0
[M]-	493.14011	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14684

211.0

[M+Na]+

516.12878

217.1

[M-H]-

492.13228

216.7

[M+NH4]+

511.17338

217.0

[M+K]+

532.10272

212.0

[M+H-H2O]+

476.13682

198.4

[M+HCOO]-

538.13776

223.2

[M+CH3COO]-

552.15341

242.6

[M+Na-2H]-

514.11423

212.9

[M]+

493.13901

211.0

[M]-

493.14011

211.0

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

Chembl477806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe