Schembl7094380 (C18HF38OPS)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(F)(F)P(=S)(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C18HF38OPS/c19-1(13(41,42)43,14(44,45)46)3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)17(53,54)58(57,59)18(55,56)12(39,40)10(35,36)8(31,32)6(27,28)4(23,24)2(20,15(47,48)49)16(50,51)52/h(H,57,59)

InChIKey

SWVPJGHJHKFTSH-UHFFFAOYSA-N

Compound name

bis[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-hydroxy-sulfanylidene-lambda5-phosphane

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]+	1018.895176	257.0
[M+Na]+	1040.877118	256.7
[M-H]-	1016.880624	268.6
[M+NH4]+	1035.921723	267.1
[M+K]+	1056.851058	271.6
[M+H-H2O]+	1000.885160	241.7
[M+HCOO]-	1062.886101	268.8
[M+CH3COO]-	1076.901751	274.8
[M+Na-2H]-	1038.862566	258.1
[M]+	1017.88735142	251.8
[M]-	1017.88844858	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1018.895176

257.0

[M+Na]+

1040.877118

256.7

[M-H]-

1016.880624

268.6

[M+NH4]+

1035.921723

267.1

[M+K]+

1056.851058

271.6

[M+H-H2O]+

1000.885160

241.7

[M+HCOO]-

1062.886101

268.8

[M+CH3COO]-

1076.901751

274.8

[M+Na-2H]-

1038.862566

258.1

[M]+

1017.88735142

251.8

[M]-

1017.88844858

251.8

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

Schembl7094380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe