PubChemLite - Chembl476972 (C22H22F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)OC(F)(F)F)CN4CCOCC4)O

InChI

InChI=1S/C22H22F3N5O3S/c1-14-2-4-15(5-3-14)26-21(34)28-27-19-17-12-16(33-22(23,24)25)6-7-18(17)30(20(19)31)13-29-8-10-32-11-9-29/h2-7,12,31H,8-11,13H2,1H3,(H,26,34)

InChIKey

KWTVVSHVSKOAHK-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-methylphenyl)thiourea

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	212.9
[M+Na]+	516.12878	219.8
[M-H]-	492.13228	219.0
[M+NH4]+	511.17338	219.2
[M+K]+	532.10272	214.7
[M+H-H2O]+	476.13682	200.5
[M+HCOO]-	538.13776	225.0
[M+CH3COO]-	552.15341	244.0
[M+Na-2H]-	514.11423	213.9
[M]+	493.13901	213.2
[M]-	493.14011	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14684

212.9

[M+Na]+

516.12878

219.8

[M-H]-

492.13228

219.0

[M+NH4]+

511.17338

219.2

[M+K]+

532.10272

214.7

[M+H-H2O]+

476.13682

200.5

[M+HCOO]-

538.13776

225.0

[M+CH3COO]-

552.15341

244.0

[M+Na-2H]-

514.11423

213.9

[M]+

493.13901

213.2

[M]-

493.14011

213.2

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

Chembl476972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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