PubChemLite - 93894-72-5 (C16H20F17N2O2S)

Structural Information

Molecular Formula

SMILES

CC[N+](C)(CC)CCCNS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)13(24,25)12(22,23)11(20,21)10(18,19)9(17,14(26,27)28)15(29,30)31/h34H,4-8H2,1-3H3/q+1

InChIKey

RXYVAJMUJQAYED-UHFFFAOYSA-N

Compound name

diethyl-methyl-[3-[[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]propyl]azanium

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]+	628.10468	215.0
[M+Na]+	650.08662	219.2
[M-H]-	626.09012	225.4
[M+NH4]+	645.13122	225.2
[M+K]+	666.06056	228.2
[M+H-H2O]+	610.09466	196.9
[M+HCOO]-	672.09560	235.0
[M+CH3COO]-	686.11125	253.9
[M+Na-2H]-	648.07207	210.0
[M]+	627.09685	213.2
[M]-	627.09795	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.10468

215.0

[M+Na]+

650.08662

219.2

[M-H]-

626.09012

225.4

[M+NH4]+

645.13122

225.2

[M+K]+

666.06056

228.2

[M+H-H2O]+

610.09466

196.9

[M+HCOO]-

672.09560

235.0

[M+CH3COO]-

686.11125

253.9

[M+Na-2H]-

648.07207

210.0

[M]+

627.09685

213.2

[M]-

627.09795

213.2

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

93894-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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