Bxxrczocbwplbp-uhfffaoysa-n (C18H14F18O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H14F18O6S/c19-11(20,13(23,24)15(27,28)17(31,32)33)1-3-41-9(39)5-7(43-6-8(37)38)10(40)42-4-2-12(21,22)14(25,26)16(29,30)18(34,35)36/h7H,1-6H2,(H,37,38)

InChIKey

BXXRCZOCBWPLBP-UHFFFAOYSA-N

Compound name

2-[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylacetic 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]+	701.029616	214.8
[M+Na]+	723.011558	217.4
[M-H]-	699.015064	224.1
[M+NH4]+	718.056163	229.1
[M+K]+	738.985498	229.3
[M+H-H2O]+	683.019600	204.8
[M+HCOO]-	745.020541	223.3
[M+CH3COO]-	759.036191	260.3
[M+Na-2H]-	720.997006	209.5
[M]+	700.02179142	213.7
[M]-	700.02288858	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.029616

214.8

[M+Na]+

723.011558

217.4

[M-H]-

699.015064

224.1

[M+NH4]+

718.056163

229.1

[M+K]+

738.985498

229.3

[M+H-H2O]+

683.019600

204.8

[M+HCOO]-

745.020541

223.3

[M+CH3COO]-

759.036191

260.3

[M+Na-2H]-

720.997006

209.5

[M]+

700.02179142

213.7

[M]-

700.02288858

213.7

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

Bxxrczocbwplbp-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe