PubChemLite - Tfmeopo-cf2-4tft (C30H22F8O2)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)OC(F)(F)F)(F)F)F)F

InChI

InChI=1S/C30H22F8O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-14-24(25(31)15-20)21-16-26(32)28(27(33)17-21)29(34,35)39-22-10-12-23(13-11-22)40-30(36,37)38/h5-17H,2-4H2,1H3

InChIKey

XFYYYASSSFRYSA-UHFFFAOYSA-N

Compound name

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene

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]+	567.15651	239.2
[M+Na]+	589.13845	248.6
[M-H]-	565.14195	241.5
[M+NH4]+	584.18305	242.8
[M+K]+	605.11239	239.1
[M+H-H2O]+	549.14649	220.2
[M+HCOO]-	611.14743	248.0
[M+CH3COO]-	625.16308	254.1
[M+Na-2H]-	587.12390	234.2
[M]+	566.14868	233.3
[M]-	566.14978	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.15651

239.2

[M+Na]+

589.13845

248.6

[M-H]-

565.14195

241.5

[M+NH4]+

584.18305

242.8

[M+K]+

605.11239

239.1

[M+H-H2O]+

549.14649

220.2

[M+HCOO]-

611.14743

248.0

[M+CH3COO]-

625.16308

254.1

[M+Na-2H]-

587.12390

234.2

[M]+

566.14868

233.3

[M]-

566.14978

233.3

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

Tfmeopo-cf2-4tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe