1,3-bis[(perfluorooctyl)ethylthio]-2-propanol (C23H14F34OS2)

Structural Information

Molecular Formula

SMILES

C(CSCC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C23H14F34OS2/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)1-3-59-5-7(58)6-60-4-2-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h7,58H,1-6H2

InChIKey

HRPCCJOIGIHBDM-UHFFFAOYSA-N

Compound name

1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol

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]+	1017.001576	252.8
[M+Na]+	1038.983518	251.5
[M-H]-	1014.987024	260.7
[M+NH4]+	1034.028123	262.7
[M+K]+	1054.957458	269.2
[M+H-H2O]+	998.991560	239.3
[M+HCOO]-	1060.992501	262.5
[M+CH3COO]-	1075.008151	281.0
[M+Na-2H]-	1036.968966	252.0
[M]+	1015.99375142	250.5
[M]-	1015.99484858	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.001576

252.8

[M+Na]+

1038.983518

251.5

[M-H]-

1014.987024

260.7

[M+NH4]+

1034.028123

262.7

[M+K]+

1054.957458

269.2

[M+H-H2O]+

998.991560

239.3

[M+HCOO]-

1060.992501

262.5

[M+CH3COO]-

1075.008151

281.0

[M+Na-2H]-

1036.968966

252.0

[M]+

1015.99375142

250.5

[M]-

1015.99484858

250.5

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

1,3-bis[(perfluorooctyl)ethylthio]-2-propanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe