PubChemLite - Chembl515953 (C21H19F4N5O3S)

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)F

InChI

InChI=1S/C21H19F4N5O3S/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

LSDSRDZSXKYKBT-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-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]+	498.12175	210.9
[M+Na]+	520.10369	218.3
[M-H]-	496.10719	215.8
[M+NH4]+	515.14829	216.9
[M+K]+	536.07763	212.8
[M+H-H2O]+	480.11173	197.7
[M+HCOO]-	542.11267	222.2
[M+CH3COO]-	556.12832	243.7
[M+Na-2H]-	518.08914	211.8
[M]+	497.11392	209.9
[M]-	497.11502	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12175

210.9

[M+Na]+

520.10369

218.3

[M-H]-

496.10719

215.8

[M+NH4]+

515.14829

216.9

[M+K]+

536.07763

212.8

[M+H-H2O]+

480.11173

197.7

[M+HCOO]-

542.11267

222.2

[M+CH3COO]-

556.12832

243.7

[M+Na-2H]-

518.08914

211.8

[M]+

497.11392

209.9

[M]-

497.11502

209.9

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

Chembl515953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe