PubChemLite - Chembl477805 (C21H26F3N5O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)OC(F)(F)F)CN4CCOCC4)O

InChI

InChI=1S/C21H26F3N5O3S/c22-21(23,24)32-15-6-7-17-16(12-15)18(19(30)29(17)13-28-8-10-31-11-9-28)26-27-20(33)25-14-4-2-1-3-5-14/h6-7,12,14,30H,1-5,8-11,13H2,(H,25,33)

InChIKey

YGGCGQQZFBTEPX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-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]+	486.17812	208.0
[M+Na]+	508.16006	211.5
[M-H]-	484.16356	212.5
[M+NH4]+	503.20466	214.1
[M+K]+	524.13400	207.2
[M+H-H2O]+	468.16810	195.7
[M+HCOO]-	530.16904	216.3
[M+CH3COO]-	544.18469	241.0
[M+Na-2H]-	506.14551	207.8
[M]+	485.17029	203.5
[M]-	485.17139	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17812

208.0

[M+Na]+

508.16006

211.5

[M-H]-

484.16356

212.5

[M+NH4]+

503.20466

214.1

[M+K]+

524.13400

207.2

[M+H-H2O]+

468.16810

195.7

[M+HCOO]-

530.16904

216.3

[M+CH3COO]-

544.18469

241.0

[M+Na-2H]-

506.14551

207.8

[M]+

485.17029

203.5

[M]-

485.17139

203.5

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

Chembl477805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe