PubChemLite - 24868-63-1 (C23H23F3N2O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12N(C(=O)CS2)C3=CC=CC(=C3)C(F)(F)F)CC4COC5=CC=CC=C5O4

InChI

InChI=1S/C23H23F3N2O3S/c24-23(25,26)16-4-3-5-17(12-16)28-21(29)15-32-22(28)8-10-27(11-9-22)13-18-14-30-19-6-1-2-7-20(19)31-18/h1-7,12,18H,8-11,13-15H2

InChIKey

UWRVTSHPCAMGDM-UHFFFAOYSA-N

Compound name

8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

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]+	465.14543	207.2
[M+Na]+	487.12737	213.6
[M-H]-	463.13087	213.1
[M+NH4]+	482.17197	215.2
[M+K]+	503.10131	209.4
[M+H-H2O]+	447.13541	195.2
[M+HCOO]-	509.13635	209.1
[M+CH3COO]-	523.15200	213.5
[M+Na-2H]-	485.11282	205.4
[M]+	464.13760	201.4
[M]-	464.13870	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14543

207.2

[M+Na]+

487.12737

213.6

[M-H]-

463.13087

213.1

[M+NH4]+

482.17197

215.2

[M+K]+

503.10131

209.4

[M+H-H2O]+

447.13541

195.2

[M+HCOO]-

509.13635

209.1

[M+CH3COO]-

523.15200

213.5

[M+Na-2H]-

485.11282

205.4

[M]+

464.13760

201.4

[M]-

464.13870

201.4

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

24868-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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