PubChemLite - Dtxsid401032989 (C16H20F17N2O3S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H20F17N2O3S/c1-35(2,3)6-8-38-7-4-5-34-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,4-8H2,1-3H3/q+1

InChIKey

XOQQWYIVMBAUMH-UHFFFAOYSA-N

Compound name

2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propoxy]ethyl-trimethylazanium

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]+	644.09963	214.3
[M+Na]+	666.08157	218.0
[M-H]-	642.08507	225.2
[M+NH4]+	661.12617	225.1
[M+K]+	682.05551	227.1
[M+H-H2O]+	626.08961	196.4
[M+HCOO]-	688.09055	234.2
[M+CH3COO]-	702.10620	255.9
[M+Na-2H]-	664.06702	209.2
[M]+	643.09180	212.7
[M]-	643.09290	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.09963

214.3

[M+Na]+

666.08157

218.0

[M-H]-

642.08507

225.2

[M+NH4]+

661.12617

225.1

[M+K]+

682.05551

227.1

[M+H-H2O]+

626.08961

196.4

[M+HCOO]-

688.09055

234.2

[M+CH3COO]-

702.10620

255.9

[M+Na-2H]-

664.06702

209.2

[M]+

643.09180

212.7

[M]-

643.09290

212.7

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

Dtxsid401032989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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