PubChemLite - Sodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate (C13H17F13N2O3S)

Structural Information

Molecular Formula

SMILES

CN(CCCNC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O

InChI

InChI=1S/C13H17F13N2O3S/c1-28(6-3-7-32(29,30)31)5-2-4-27-13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)

InChIKey

VXRFGLWDRGRAAM-UHFFFAOYSA-N

Compound name

3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylamino)propyl]amino]propane-1-sulfonic acid

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]+	529.08254	182.0
[M+Na]+	551.06448	188.1
[M-H]-	527.06798	189.1
[M+NH4]+	546.10908	189.9
[M+K]+	567.03842	193.7
[M+H-H2O]+	511.07252	171.0
[M+HCOO]-	573.07346	196.9
[M+CH3COO]-	587.08911	243.8
[M+Na-2H]-	549.04993	177.7
[M]+	528.07471	179.4
[M]-	528.07581	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.08254

182.0

[M+Na]+

551.06448

188.1

[M-H]-

527.06798

189.1

[M+NH4]+

546.10908

189.9

[M+K]+

567.03842

193.7

[M+H-H2O]+

511.07252

171.0

[M+HCOO]-

573.07346

196.9

[M+CH3COO]-

587.08911

243.8

[M+Na-2H]-

549.04993

177.7

[M]+

528.07471

179.4

[M]-

528.07581

179.4

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

Sodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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