PubChemLite - Schembl23829431 (C16H12F18O7S)

Structural Information

Molecular Formula

SMILES

C(COC(=O)CC(C(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H12F18O7S/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-40-7(35)5-6(42(37,38)39)8(36)41-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34/h6H,1-5H2,(H,37,38,39)

InChIKey

FPADIMRJPLRKBA-UHFFFAOYSA-N

Compound name

1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutane-2-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]+	691.00893	206.9
[M+Na]+	712.99087	209.2
[M-H]-	688.99437	218.5
[M+NH4]+	708.03547	221.9
[M+K]+	728.96481	220.8
[M+H-H2O]+	672.99891	195.6
[M+HCOO]-	734.99985	219.2
[M+CH3COO]-	749.01550	256.2
[M+Na-2H]-	710.97632	202.7
[M]+	690.00110	207.8
[M]-	690.00220	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.00893

206.9

[M+Na]+

712.99087

209.2

[M-H]-

688.99437

218.5

[M+NH4]+

708.03547

221.9

[M+K]+

728.96481

220.8

[M+H-H2O]+

672.99891

195.6

[M+HCOO]-

734.99985

219.2

[M+CH3COO]-

749.01550

256.2

[M+Na-2H]-

710.97632

202.7

[M]+

690.00110

207.8

[M]-

690.00220

207.8

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

Schembl23829431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe