1,3-bis[(6h-perfluorohexyl)methoxy]-2-propanol hydrogen sulfate sodium (C17H12F24O6S)

Structural Information

Molecular Formula

SMILES

C(C(COCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C17H12F24O6S/c18-6(19)10(26,27)14(34,35)16(38,39)12(30,31)8(22,23)3-45-1-5(47-48(42,43)44)2-46-4-9(24,25)13(32,33)17(40,41)15(36,37)11(28,29)7(20)21/h5-7H,1-4H2,(H,42,43,44)

InChIKey

GPUVNNOZUXADQF-UHFFFAOYSA-N

Compound name

1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propan-2-yl hydrogen sulfate

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]+	801.004406	220.7
[M+Na]+	822.986348	221.5
[M-H]-	798.989854	232.1
[M+NH4]+	818.030953	235.1
[M+K]+	838.960288	236.7
[M+H-H2O]+	782.994390	208.2
[M+HCOO]-	844.995331	230.8
[M+CH3COO]-	859.010981	270.2
[M+Na-2H]-	820.971796	217.7
[M]+	799.99658142	220.4
[M]-	799.99767858	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.004406

220.7

[M+Na]+

822.986348

221.5

[M-H]-

798.989854

232.1

[M+NH4]+

818.030953

235.1

[M+K]+

838.960288

236.7

[M+H-H2O]+

782.994390

208.2

[M+HCOO]-

844.995331

230.8

[M+CH3COO]-

859.010981

270.2

[M+Na-2H]-

820.971796

217.7

[M]+

799.99658142

220.4

[M]-

799.99767858

220.4

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

1,3-bis[(6h-perfluorohexyl)methoxy]-2-propanol hydrogen sulfate sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe