PubChemLite - Me-pfsas(n12) (C16HF33O4S)

Structural Information

Molecular Formula

SMILES

C(C(OC(C(C(C(C(C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C16HF33O4S/c17-1(12(38,39)40,13(41,42)43)14(44,45)53-15(46,47)10(34,35)8(30,31)6(26,27)4(22,23)2(18,19)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)16(48,49)54(50,51)52/h(H,50,51,52)

InChIKey

SXMFLLMXHVPHRN-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-12-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]dodecane-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]+	916.91414	227.5
[M+Na]+	938.89608	227.6
[M-H]-	914.89958	240.5
[M+NH4]+	933.94068	239.5
[M+K]+	954.87002	243.5
[M+H-H2O]+	898.90412	213.7
[M+HCOO]-	960.90506	241.6
[M+CH3COO]-	974.92071	271.5
[M+Na-2H]-	936.88153	229.7
[M]+	915.90631	226.4
[M]-	915.90741	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

916.91414

227.5

[M+Na]+

938.89608

227.6

[M-H]-

914.89958

240.5

[M+NH4]+

933.94068

239.5

[M+K]+

954.87002

243.5

[M+H-H2O]+

898.90412

213.7

[M+HCOO]-

960.90506

241.6

[M+CH3COO]-

974.92071

271.5

[M+Na-2H]-

936.88153

229.7

[M]+

915.90631

226.4

[M]-

915.90741

226.4

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

Me-pfsas(n12)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe