Schembl1146256 (C12F26O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12F26O5S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(39,40)43-45(41,42)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34

InChIKey

VHQPMZJGKIGZSK-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

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]+	782.884476	209.9
[M+Na]+	804.866418	210.3
[M-H]-	780.869924	221.5
[M+NH4]+	799.911023	223.5
[M+K]+	820.840358	225.2
[M+H-H2O]+	764.874460	196.0
[M+HCOO]-	826.875401	227.6
[M+CH3COO]-	840.891051	262.2
[M+Na-2H]-	802.851866	210.2
[M]+	781.87665142	213.5
[M]-	781.87774858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.884476

209.9

[M+Na]+

804.866418

210.3

[M-H]-

780.869924

221.5

[M+NH4]+

799.911023

223.5

[M+K]+

820.840358

225.2

[M+H-H2O]+

764.874460

196.0

[M+HCOO]-

826.875401

227.6

[M+CH3COO]-

840.891051

262.2

[M+Na-2H]-

802.851866

210.2

[M]+

781.87665142

213.5

[M]-

781.87774858

213.5

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

Schembl1146256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe