N-[3-(dimethylamino)propyl]-n-[(tridecafluorohexyl)sulfonyl]-beta-alanine (C14H17F13N2O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H17F13N2O4S/c1-28(2)5-3-6-29(7-4-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3-7H2,1-2H3,(H,30,31)

InChIKey

VXOHBWROOXTGPC-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoic 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]+	557.077376	190.6
[M+Na]+	579.059318	198.3
[M-H]-	555.062824	201.7
[M+NH4]+	574.103923	204.1
[M+K]+	595.033258	204.8
[M+H-H2O]+	539.067360	181.7
[M+HCOO]-	601.068301	202.8
[M+CH3COO]-	615.083951	250.6
[M+Na-2H]-	577.044766	187.4
[M]+	556.06955142	189.2
[M]-	556.07064858	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.077376

190.6

[M+Na]+

579.059318

198.3

[M-H]-

555.062824

201.7

[M+NH4]+

574.103923

204.1

[M+K]+

595.033258

204.8

[M+H-H2O]+

539.067360

181.7

[M+HCOO]-

601.068301

202.8

[M+CH3COO]-

615.083951

250.6

[M+Na-2H]-

577.044766

187.4

[M]+

556.06955142

189.2

[M]-

556.07064858

189.2

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

N-[3-(dimethylamino)propyl]-n-[(tridecafluorohexyl)sulfonyl]-beta-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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