PubChemLite - N-[[4-[(heptadecafluorononenyl)oxy]phenyl]sulfonyl]-n-methylglycine sodium salt (C18H10F17NO5S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)OC(=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/C18H10F17NO5S/c1-36(6-9(37)38)42(39,40)8-4-2-7(3-5-8)41-11(20)10(19)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,6H2,1H3,(H,37,38)

InChIKey

XBKPBKCMAADGGE-UHFFFAOYSA-N

Compound name

2-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonyl-methylamino]acetic 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]+	676.00808	199.2
[M+Na]+	697.99002	206.5
[M-H]-	673.99352	212.1
[M+NH4]+	693.03462	214.9
[M+K]+	713.96396	214.2
[M+H-H2O]+	657.99806	190.7
[M+HCOO]-	719.99900	213.3
[M+CH3COO]-	734.01465	261.2
[M+Na-2H]-	695.97547	196.9
[M]+	675.00025	197.7
[M]-	675.00135	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.00808

199.2

[M+Na]+

697.99002

206.5

[M-H]-

673.99352

212.1

[M+NH4]+

693.03462

214.9

[M+K]+

713.96396

214.2

[M+H-H2O]+

657.99806

190.7

[M+HCOO]-

719.99900

213.3

[M+CH3COO]-

734.01465

261.2

[M+Na-2H]-

695.97547

196.9

[M]+

675.00025

197.7

[M]-

675.00135

197.7

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

N-[[4-[(heptadecafluorononenyl)oxy]phenyl]sulfonyl]-n-methylglycine sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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