PubChemLite - 121788-73-6 (C16H14F6N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C16H14F6N2O4S2/c17-15(18,19)29(25,26)23-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)24-30(27,28)16(20,21)22/h1-10,13-14,23-24H/t13-,14-/m1/s1

InChIKey

XQAIGOHPAZPGOU-ZIAGYGMSSA-N

Compound name

N-[(1R,2R)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)ethyl]-1,1,1-trifluoromethanesulfonamide

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]+	477.03718	193.9
[M+Na]+	499.01912	198.5
[M-H]-	475.02262	191.0
[M+NH4]+	494.06372	200.2
[M+K]+	514.99306	192.3
[M+H-H2O]+	459.02716	180.9
[M+HCOO]-	521.02810	196.0
[M+CH3COO]-	535.04375	228.8
[M+Na-2H]-	497.00457	198.3
[M]+	476.02935	187.5
[M]-	476.03045	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.03718

193.9

[M+Na]+

499.01912

198.5

[M-H]-

475.02262

191.0

[M+NH4]+

494.06372

200.2

[M+K]+

514.99306

192.3

[M+H-H2O]+

459.02716

180.9

[M+HCOO]-

521.02810

196.0

[M+CH3COO]-

535.04375

228.8

[M+Na-2H]-

497.00457

198.3

[M]+

476.02935

187.5

[M]-

476.03045

187.5

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

121788-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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