PubChemLite - 302804-30-4 (C22H22F3N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=CC=C(C=C2)NC(=O)CC3C(=O)NC4=C(S3)C=CC(=C4)C(F)(F)F

InChI

InChI=1S/C22H22F3N3O2S/c23-22(24,25)14-4-9-18-17(12-14)27-21(30)19(31-18)13-20(29)26-15-5-7-16(8-6-15)28-10-2-1-3-11-28/h4-9,12,19H,1-3,10-11,13H2,(H,26,29)(H,27,30)

InChIKey

JZJPIIKNSHFYLR-UHFFFAOYSA-N

Compound name

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide

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]+	450.14578	202.0
[M+Na]+	472.12772	205.8
[M-H]-	448.13122	202.5
[M+NH4]+	467.17232	207.9
[M+K]+	488.10166	197.6
[M+H-H2O]+	432.13576	189.4
[M+HCOO]-	494.13670	204.5
[M+CH3COO]-	508.15235	206.5
[M+Na-2H]-	470.11317	200.6
[M]+	449.13795	192.6
[M]-	449.13905	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14578

202.0

[M+Na]+

472.12772

205.8

[M-H]-

448.13122

202.5

[M+NH4]+

467.17232

207.9

[M+K]+

488.10166

197.6

[M+H-H2O]+

432.13576

189.4

[M+HCOO]-

494.13670

204.5

[M+CH3COO]-

508.15235

206.5

[M+Na-2H]-

470.11317

200.6

[M]+

449.13795

192.6

[M]-

449.13905

192.6

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

302804-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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