PubChemLite - Einecs 273-236-7 (C28H33Cl3F6O11)

Structural Information

Molecular Formula

SMILES

CCCC(C(C(CCCOC(COC(=O)C1=C(C=C(C(=C1)C(=O)O)C(=O)OCC(CCl)O)C(=O)OCC(CCl)O)CCl)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H33Cl3F6O11/c1-2-4-26(32,33)28(36,37)27(34,35)5-3-6-45-17(11-31)14-48-25(44)20-7-18(22(40)41)19(23(42)46-12-15(38)9-29)8-21(20)24(43)47-13-16(39)10-30/h7-8,15-17,38-39H,2-6,9-14H2,1H3,(H,40,41)

InChIKey

KVXVLCBFSKMBAR-UHFFFAOYSA-N

Compound name

5-[3-chloro-2-(4,4,5,5,6,6-hexafluorononoxy)propoxy]carbonyl-2,4-bis[(3-chloro-2-hydroxypropoxy)carbonyl]benzoic acid

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]+	765.10652	229.9
[M+Na]+	787.08846	235.4
[M-H]-	763.09196	239.9
[M+NH4]+	782.13306	245.5
[M+K]+	803.06240	240.2
[M+H-H2O]+	747.09650	229.2
[M+HCOO]-	809.09744	231.7
[M+CH3COO]-	823.11309	271.1
[M+Na-2H]-	785.07391	221.8
[M]+	764.09869	236.3
[M]-	764.09979	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.10652

229.9

[M+Na]+

787.08846

235.4

[M-H]-

763.09196

239.9

[M+NH4]+

782.13306

245.5

[M+K]+

803.06240

240.2

[M+H-H2O]+

747.09650

229.2

[M+HCOO]-

809.09744

231.7

[M+CH3COO]-

823.11309

271.1

[M+Na-2H]-

785.07391

221.8

[M]+

764.09869

236.3

[M]-

764.09979

236.3

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

Einecs 273-236-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe