PubChemLite - Dtxsid80896226 (C19H9Cl4F17O2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C(=C(C=C1Cl)Cl)Cl)CC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl

InChI

InChI=1S/C19H9Cl4F17O2/c1-5(41)42-11-7(10(23)8(21)3-9(11)22)2-6(20)4-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3,6H,2,4H2,1H3

InChIKey

JDRLLIHRNJZEPG-UHFFFAOYSA-N

Compound name

[3,4,6-trichloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl] acetate

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]+	732.91578	203.4
[M+Na]+	754.89772	211.1
[M-H]-	730.90122	213.9
[M+NH4]+	749.94232	217.4
[M+K]+	770.87166	225.0
[M+H-H2O]+	714.90576	208.1
[M+HCOO]-	776.90670	222.4
[M+CH3COO]-	790.92235	265.7
[M+Na-2H]-	752.88317	219.8
[M]+	731.90795	210.7
[M]-	731.90905	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.91578

203.4

[M+Na]+

754.89772

211.1

[M-H]-

730.90122

213.9

[M+NH4]+

749.94232

217.4

[M+K]+

770.87166

225.0

[M+H-H2O]+

714.90576

208.1

[M+HCOO]-

776.90670

222.4

[M+CH3COO]-

790.92235

265.7

[M+Na-2H]-

752.88317

219.8

[M]+

731.90795

210.7

[M]-

731.90905

210.7

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

Dtxsid80896226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe