PubChemLite - Dtxsid80896281 (C17H14F13NO4S)

Structural Information

Molecular Formula

SMILES

CN1CC(C(O1)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C2=CC=C(C=C2)OC

InChI

InChI=1S/C17H14F13NO4S/c1-31-7-10(8-3-5-9(34-2)6-4-8)11(35-31)36(32,33)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-6,10-11H,7H2,1-2H3

InChIKey

FHVSJLCABUCZMI-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)-1,2-oxazolidine

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]+	576.05088	212.7
[M+Na]+	598.03282	220.8
[M-H]-	574.03632	203.9
[M+NH4]+	593.07742	215.8
[M+K]+	614.00676	217.7
[M+H-H2O]+	558.04086	197.8
[M+HCOO]-	620.04180	204.8
[M+CH3COO]-	634.05745	245.2
[M+Na-2H]-	596.01827	214.7
[M]+	575.04305	198.5
[M]-	575.04415	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.05088

212.7

[M+Na]+

598.03282

220.8

[M-H]-

574.03632

203.9

[M+NH4]+

593.07742

215.8

[M+K]+

614.00676

217.7

[M+H-H2O]+

558.04086

197.8

[M+HCOO]-

620.04180

204.8

[M+CH3COO]-

634.05745

245.2

[M+Na-2H]-

596.01827

214.7

[M]+

575.04305

198.5

[M]-

575.04415

198.5

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

Dtxsid80896281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe