PubChemLite - Chembl514051 (C21H19ClF3N5O3S)

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)Cl

InChI

InChI=1S/C21H19ClF3N5O3S/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

UMQSTHXJAMLMBO-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-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]+	514.09218	214.8
[M+Na]+	536.07412	222.7
[M-H]-	512.07762	221.0
[M+NH4]+	531.11872	221.2
[M+K]+	552.04806	216.7
[M+H-H2O]+	496.08216	203.0
[M+HCOO]-	558.08310	222.7
[M+CH3COO]-	572.09875	244.4
[M+Na-2H]-	534.05957	215.9
[M]+	513.08435	217.3
[M]-	513.08545	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09218

214.8

[M+Na]+

536.07412

222.7

[M-H]-

512.07762

221.0

[M+NH4]+

531.11872

221.2

[M+K]+

552.04806

216.7

[M+H-H2O]+

496.08216

203.0

[M+HCOO]-

558.08310

222.7

[M+CH3COO]-

572.09875

244.4

[M+Na-2H]-

534.05957

215.9

[M]+

513.08435

217.3

[M]-

513.08545

217.3

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

Chembl514051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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