Oxaflumazine (C26H32F3N3O2S)

Structural Information

Molecular Formula

SMILES

C1COC(OC1)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F

InChI

InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2

InChIKey

GXCXYCOOYDMQOK-UHFFFAOYSA-N

Compound name

10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

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]+	508.224016	221.1
[M+Na]+	530.205958	224.0
[M-H]-	506.209464	222.3
[M+NH4]+	525.250563	222.4
[M+K]+	546.179898	218.2
[M+H-H2O]+	490.214000	205.9
[M+HCOO]-	552.214941	217.5
[M+CH3COO]-	566.230591	223.8
[M+Na-2H]-	528.191406	219.1
[M]+	507.21619142	214.5
[M]-	507.21728858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.224016

221.1

[M+Na]+

530.205958

224.0

[M-H]-

506.209464

222.3

[M+NH4]+

525.250563

222.4

[M+K]+

546.179898

218.2

[M+H-H2O]+

490.214000

205.9

[M+HCOO]-

552.214941

217.5

[M+CH3COO]-

566.230591

223.8

[M+Na-2H]-

528.191406

219.1

[M]+

507.21619142

214.5

[M]-

507.21728858

214.5

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

Oxaflumazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe