PubChemLite - Dfvodfpo-cf2-2txdfb (C28H20F8O5)

Structural Information

Molecular Formula

SMILES

CCC12COC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)OC=C(F)F)F)(F)F)F

InChI

InChI=1S/C28H20F8O5/c1-2-26-12-38-28(39-13-26,40-14-26)17-5-3-15(4-6-17)16-7-19(29)24(20(30)8-16)27(35,36)41-18-9-21(31)25(22(32)10-18)37-11-23(33)34/h3-11H,2,12-14H2,1H3

InChIKey

FGGOCFVXXJCMCR-UHFFFAOYSA-N

Compound name

1-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

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]+	589.12558	242.5
[M+Na]+	611.10752	250.7
[M-H]-	587.11102	240.7
[M+NH4]+	606.15212	249.4
[M+K]+	627.08146	247.7
[M+H-H2O]+	571.11556	223.7
[M+HCOO]-	633.11650	238.8
[M+CH3COO]-	647.13215	245.4
[M+Na-2H]-	609.09297	244.1
[M]+	588.11775	241.2
[M]-	588.11885	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.12558

242.5

[M+Na]+

611.10752

250.7

[M-H]-

587.11102

240.7

[M+NH4]+

606.15212

249.4

[M+K]+

627.08146

247.7

[M+H-H2O]+

571.11556

223.7

[M+HCOO]-

633.11650

238.8

[M+CH3COO]-

647.13215

245.4

[M+Na-2H]-

609.09297

244.1

[M]+

588.11775

241.2

[M]-

588.11885

241.2

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

Dfvodfpo-cf2-2txdfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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