PubChemLite - Tris(perfluorobutanesulfonyl)methane (C13HF27O6S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13HF27O6S3/c14-2(15,8(26,27)28)5(20,21)11(35,36)47(41,42)1(48(43,44)12(37,38)6(22,23)3(16,17)9(29,30)31)49(45,46)13(39,40)7(24,25)4(18,19)10(32,33)34/h1H

InChIKey

JCQFXEGCFPAWHH-UHFFFAOYSA-N

Compound name

1-[bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

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]+	862.85768	231.1
[M+Na]+	884.83962	230.5
[M-H]-	860.84312	243.1
[M+NH4]+	879.88422	245.4
[M+K]+	900.81356	246.0
[M+H-H2O]+	844.84766	217.5
[M+HCOO]-	906.84860	245.8
[M+CH3COO]-	920.86425	265.6
[M+Na-2H]-	882.82507	230.8
[M]+	861.84985	236.1
[M]-	861.85095	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.85768

231.1

[M+Na]+

884.83962

230.5

[M-H]-

860.84312

243.1

[M+NH4]+

879.88422

245.4

[M+K]+

900.81356

246.0

[M+H-H2O]+

844.84766

217.5

[M+HCOO]-

906.84860

245.8

[M+CH3COO]-

920.86425

265.6

[M+Na-2H]-

882.82507

230.8

[M]+

861.84985

236.1

[M]-

861.85095

236.1

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

Tris(perfluorobutanesulfonyl)methane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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