PubChemLite - Trc253 (C23H21F3N6O2S)

Structural Information

Molecular Formula

SMILES

C1CC2(C1)C(=O)N(C(=S)N2C3=CN=C(C=C3)OC4CCNCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F

InChI

InChI=1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2

InChIKey

OUEHJEYKNYQVRC-UHFFFAOYSA-N

Compound name

5-[8-oxo-5-(6-piperidin-4-yloxypyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

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]+	503.14718	210.6
[M+Na]+	525.12912	215.7
[M+NH4]+	520.17372	208.3
[M+K]+	541.10306	207.1
[M-H]-	501.13262	200.7
[M+Na-2H]-	523.11457	210.1
[M]+	502.13935	207.0
[M]-	502.14045	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14718

210.6

[M+Na]+

525.12912

215.7

[M+NH4]+

520.17372

208.3

[M+K]+

541.10306

207.1

[M-H]-

501.13262

200.7

[M+Na-2H]-

523.11457

210.1

[M]+

502.13935

207.0

[M]-

502.14045

207.0

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

Trc253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe