PubChemLite - Dtxsid001121263 (C18H16Cl2F2N2O10S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)O[C@@H](CC[C@@H](C1=CC(=C(C=C1F)Cl)[N+](=O)[O-])OS(=O)(=O)C)C2=CC(=C(C=C2F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H16Cl2F2N2O10S2/c1-35(29,30)33-17(9-5-15(23(25)26)11(19)7-13(9)21)3-4-18(34-36(2,31)32)10-6-16(24(27)28)12(20)8-14(10)22/h5-8,17-18H,3-4H2,1-2H3/t17-,18-/m0/s1

InChIKey

CZWTYSISLJZVBX-ROUUACIJSA-N

Compound name

[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate

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]+	592.96645	214.6
[M+Na]+	614.94839	214.2
[M-H]-	590.95189	213.7
[M+NH4]+	609.99299	221.8
[M+K]+	630.92233	203.6
[M+H-H2O]+	574.95643	215.4
[M+HCOO]-	636.95737	228.0
[M+CH3COO]-	650.97302	233.4
[M+Na-2H]-	612.93384	220.2
[M]+	591.95862	209.5
[M]-	591.95972	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.96645

214.6

[M+Na]+

614.94839

214.2

[M-H]-

590.95189

213.7

[M+NH4]+

609.99299

221.8

[M+K]+

630.92233

203.6

[M+H-H2O]+

574.95643

215.4

[M+HCOO]-

636.95737

228.0

[M+CH3COO]-

650.97302

233.4

[M+Na-2H]-

612.93384

220.2

[M]+

591.95862

209.5

[M]-

591.95972

209.5

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

Dtxsid001121263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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