PubChemLite - Tfmeopo-cf2-3tft (C29H20F8O2)

Structural Information

Molecular Formula

SMILES

CCCC1=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/C29H20F8O2/c1-2-3-17-4-6-18(7-5-17)19-8-13-23(24(30)14-19)20-15-25(31)27(26(32)16-20)28(33,34)38-21-9-11-22(12-10-21)39-29(35,36)37/h4-16H,2-3H2,1H3

InChIKey

NYMRTOLCELHGGC-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

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]+	553.14082	234.6
[M+Na]+	575.12276	244.5
[M-H]-	551.12626	237.2
[M+NH4]+	570.16736	238.9
[M+K]+	591.09670	235.2
[M+H-H2O]+	535.13080	215.9
[M+HCOO]-	597.13174	243.9
[M+CH3COO]-	611.14739	251.4
[M+Na-2H]-	573.10821	230.2
[M]+	552.13299	228.6
[M]-	552.13409	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.14082

234.6

[M+Na]+

575.12276

244.5

[M-H]-

551.12626

237.2

[M+NH4]+

570.16736

238.9

[M+K]+

591.09670

235.2

[M+H-H2O]+

535.13080

215.9

[M+HCOO]-

597.13174

243.9

[M+CH3COO]-

611.14739

251.4

[M+Na-2H]-

573.10821

230.2

[M]+

552.13299

228.6

[M]-

552.13409

228.6

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

Tfmeopo-cf2-3tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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