PubChemLite - Btz043 (C17H16F3N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1

InChIKey

GTUIRORNXIOHQR-VIFPVBQESA-N

Compound name

2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-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]+	432.08354	191.1
[M+Na]+	454.06548	198.3
[M-H]-	430.06898	195.5
[M+NH4]+	449.11008	200.0
[M+K]+	470.03942	191.6
[M+H-H2O]+	414.07352	185.5
[M+HCOO]-	476.07446	197.0
[M+CH3COO]-	490.09011	216.5
[M+Na-2H]-	452.05093	195.7
[M]+	431.07571	186.9
[M]-	431.07681	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.08354

191.1

[M+Na]+

454.06548

198.3

[M-H]-

430.06898

195.5

[M+NH4]+

449.11008

200.0

[M+K]+

470.03942

191.6

[M+H-H2O]+

414.07352

185.5

[M+HCOO]-

476.07446

197.0

[M+CH3COO]-

490.09011

216.5

[M+Na-2H]-

452.05093

195.7

[M]+

431.07571

186.9

[M]-

431.07681

186.9

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

Btz043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe