PubChemLite - Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (C24H4Cl4F30O4)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C24H4Cl4F30O4/c25-5-3(9(59)61-1-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)4(6(26)8(28)7(5)27)10(60)62-2-12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-2H2

InChIKey

MYYIQTVLQVKKEC-UHFFFAOYSA-N

Compound name

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

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]+	1066.8458	234.6
[M+Na]+	1088.8277	238.2
[M-H]-	1064.8312	249.6
[M+NH4]+	1083.8723	250.3
[M+K]+	1104.8017	253.7
[M+H-H2O]+	1048.8358	225.2
[M+HCOO]-	1110.8367	249.4
[M+CH3COO]-	1124.8524	286.0
[M+Na-2H]-	1086.8132	237.6
[M]+	1065.8380	238.9
[M]-	1065.8390	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1066.8458

234.6

[M+Na]+

1088.8277

238.2

[M-H]-

1064.8312

249.6

[M+NH4]+

1083.8723

250.3

[M+K]+

1104.8017

253.7

[M+H-H2O]+

1048.8358

225.2

[M+HCOO]-

1110.8367

249.4

[M+CH3COO]-

1124.8524

286.0

[M+Na-2H]-

1086.8132

237.6

[M]+

1065.8380

238.9

[M]-

1065.8390

239.0

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

Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe