PubChemLite - 2110426-27-0 (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	207.3
[M+Na]+	525.12912	213.7
[M-H]-	501.13262	206.5
[M+NH4]+	520.17372	204.0
[M+K]+	541.10306	208.3
[M+H-H2O]+	485.13716	182.5
[M+HCOO]-	547.13810	204.5
[M+CH3COO]-	561.15375	209.4
[M+Na-2H]-	523.11457	201.7
[M]+	502.13935	202.4
[M]-	502.14045	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14718

207.3

[M+Na]+

525.12912

213.7

[M-H]-

501.13262

206.5

[M+NH4]+

520.17372

204.0

[M+K]+

541.10306

208.3

[M+H-H2O]+

485.13716

182.5

[M+HCOO]-

547.13810

204.5

[M+CH3COO]-

561.15375

209.4

[M+Na-2H]-

523.11457

201.7

[M]+

502.13935

202.4

[M]-

502.14045

202.4

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

2110426-27-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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