PubChemLite - Einecs 246-083-9 (C22H5ClF30N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H5ClF30N2O4S/c23-60(58,59)4-1-2-5(54-7(56)9(24,25)11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)50)6(3-4)55-8(57)10(26,27)12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(51,52)53/h1-3H,(H,54,56)(H,55,57)

InChIKey

PEVCFUGKAIGEMQ-UHFFFAOYSA-N

Compound name

3,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)benzenesulfonyl chloride

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]+	998.92525	231.0
[M+Na]+	1020.9072	234.8
[M-H]-	996.91069	248.2
[M+NH4]+	1015.9518	245.7
[M+K]+	1036.8811	249.4
[M+H-H2O]+	980.91523	218.0
[M+HCOO]-	1042.9162	244.8
[M+CH3COO]-	1056.9318	284.8
[M+Na-2H]-	1018.8926	232.7
[M]+	997.91742	229.8
[M]-	997.91852	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

998.92525

231.0

[M+Na]+

1020.9072

234.8

[M-H]-

996.91069

248.2

[M+NH4]+

1015.9518

245.7

[M+K]+

1036.8811

249.4

[M+H-H2O]+

980.91523

218.0

[M+HCOO]-

1042.9162

244.8

[M+CH3COO]-

1056.9318

284.8

[M+Na-2H]-

1018.8926

232.7

[M]+

997.91742

229.8

[M]-

997.91852

229.8

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

Einecs 246-083-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe