PubChemLite - 446043-85-2 (C28H8F26S4)

Structural Information

Molecular Formula

SMILES

C1=C(SC(=C1)C2=CC=C(S2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3=CC=C(S3)C4=CC=C(S4)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H8F26S4/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)15-7-5-13(57-15)11-3-1-9(55-11)10-2-4-12(56-10)14-6-8-16(58-14)18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H

InChIKey

UBMTYFFPSPVBSP-UHFFFAOYSA-N

Compound name

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-[5-[5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

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]+	966.91664	260.8
[M+Na]+	988.89858	268.7
[M-H]-	964.90208	251.5
[M+NH4]+	983.94318	259.3
[M+K]+	1004.8725	263.5
[M+H-H2O]+	948.90662	244.6
[M+HCOO]-	1010.9076	241.7
[M+CH3COO]-	1024.9232	279.2
[M+Na-2H]-	986.88403	262.2
[M]+	965.90881	239.7
[M]-	965.90991	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

966.91664

260.8

[M+Na]+

988.89858

268.7

[M-H]-

964.90208

251.5

[M+NH4]+

983.94318

259.3

[M+K]+

1004.8725

263.5

[M+H-H2O]+

948.90662

244.6

[M+HCOO]-

1010.9076

241.7

[M+CH3COO]-

1024.9232

279.2

[M+Na-2H]-

986.88403

262.2

[M]+

965.90881

239.7

[M]-

965.90991

239.7

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

446043-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe