PubChemLite - Do-264 (C23H20Cl2F3N5O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl

InChI

InChI=1S/C23H20Cl2F3N5O2S/c24-17-12-16(35-23(26,27)28)3-4-18(17)34-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(36)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,36)

InChIKey

PIEQDBPBBQPLPL-UHFFFAOYSA-N

Compound name

1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea

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]+	558.07398	212.5
[M+Na]+	580.05592	222.7
[M+NH4]+	575.10052	216.1
[M+K]+	596.02986	214.5
[M-H]-	556.05942	214.3
[M+Na-2H]-	578.04137	219.5
[M]+	557.06615	215.0
[M]-	557.06725	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.07398

212.5

[M+Na]+

580.05592

222.7

[M+NH4]+

575.10052

216.1

[M+K]+

596.02986

214.5

[M-H]-

556.05942

214.3

[M+Na-2H]-

578.04137

219.5

[M]+

557.06615

215.0

[M]-

557.06725

215.0

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

Do-264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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