PubChemLite - Dtxsid20881318 (C12Cl6F16O4)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(F)(F)Cl)(F)Cl)(F)F)(F)Cl)(F)F)OOC(=O)C(C(C(C(C(F)(F)Cl)(F)Cl)(F)F)(F)Cl)(F)F

InChI

InChI=1S/C12Cl6F16O4/c13-5(23,9(27,28)7(15,25)11(17,31)32)3(19,20)1(35)37-38-2(36)4(21,22)6(14,24)10(29,30)8(16,26)12(18,33)34

InChIKey

XIEKHWZMGUGSHG-UHFFFAOYSA-N

Compound name

(3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoyl) 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexaneperoxoate

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]+	722.77448	196.1
[M+Na]+	744.75642	202.5
[M-H]-	720.75992	210.8
[M+NH4]+	739.80102	211.9
[M+K]+	760.73036	213.4
[M+H-H2O]+	704.76446	190.1
[M+HCOO]-	766.76540	213.3
[M+CH3COO]-	780.78105	254.8
[M+Na-2H]-	742.74187	200.5
[M]+	721.76665	211.3
[M]-	721.76775	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.77448

196.1

[M+Na]+

744.75642

202.5

[M-H]-

720.75992

210.8

[M+NH4]+

739.80102

211.9

[M+K]+

760.73036

213.4

[M+H-H2O]+

704.76446

190.1

[M+HCOO]-

766.76540

213.3

[M+CH3COO]-

780.78105

254.8

[M+Na-2H]-

742.74187

200.5

[M]+

721.76665

211.3

[M]-

721.76775

211.3

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

Dtxsid20881318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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