PubChemLite - 41674-07-1 (C14H5F17O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O

InChI

InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-3-1-2-4-6(5)36(32,33)34/h1-4H,(H,32,33,34)

InChIKey

QBVWYKMPGYDYCB-UHFFFAOYSA-N

Compound name

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)benzenesulfonic 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]+	592.97098	171.4
[M+Na]+	614.95292	175.6
[M-H]-	590.95642	178.5
[M+NH4]+	609.99752	181.2
[M+K]+	630.92686	182.9
[M+H-H2O]+	574.96096	194.2
[M+HCOO]-	636.96190	194.9
[M+CH3COO]-	650.97755	244.3
[M+Na-2H]-	612.93837	169.6
[M]+	591.96315	172.8
[M]-	591.96425	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.97098

171.4

[M+Na]+

614.95292

175.6

[M-H]-

590.95642

178.5

[M+NH4]+

609.99752

181.2

[M+K]+

630.92686

182.9

[M+H-H2O]+

574.96096

194.2

[M+HCOO]-

636.96190

194.9

[M+CH3COO]-

650.97755

244.3

[M+Na-2H]-

612.93837

169.6

[M]+

591.96315

172.8

[M]-

591.96425

172.8

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

41674-07-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe