PubChemLite - Me-pfsas(n5) (C9HF19O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9HF19O4S/c10-1(5(17,18)19,6(20,21)22)7(23,24)32-8(25,26)3(13,14)2(11,12)4(15,16)9(27,28)33(29,30)31/h(H,29,30,31)

InChIKey

ATRBTZDPCWXQJC-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-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]+	566.93648	171.0
[M+Na]+	588.91842	173.4
[M-H]-	564.92192	179.8
[M+NH4]+	583.96302	181.3
[M+K]+	604.89236	183.6
[M+H-H2O]+	548.92646	158.2
[M+HCOO]-	610.92740	191.0
[M+CH3COO]-	624.94305	239.4
[M+Na-2H]-	586.90387	170.2
[M]+	565.92865	172.4
[M]-	565.92975	172.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.93648

171.0

[M+Na]+

588.91842

173.4

[M-H]-

564.92192

179.8

[M+NH4]+

583.96302

181.3

[M+K]+

604.89236

183.6

[M+H-H2O]+

548.92646

158.2

[M+HCOO]-

610.92740

191.0

[M+CH3COO]-

624.94305

239.4

[M+Na-2H]-

586.90387

170.2

[M]+

565.92865

172.4

[M]-

565.92975

172.4

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

Me-pfsas(n5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe