PubChemLite - 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl (C27H16F8O)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F)F

InChI

InChI=1S/C27H16F8O/c1-2-14-3-5-15(6-4-14)16-7-8-19(20(28)9-16)17-10-21(29)25(22(30)11-17)27(34,35)36-18-12-23(31)26(33)24(32)13-18/h3-13H,2H2,1H3

InChIKey

JYKJVNNPHBGDNS-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-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]+	509.11461	222.7
[M+Na]+	531.09655	235.0
[M-H]-	507.10005	226.0
[M+NH4]+	526.14115	229.3
[M+K]+	547.07049	224.8
[M+H-H2O]+	491.10459	204.4
[M+HCOO]-	553.10553	234.0
[M+CH3COO]-	567.12118	246.4
[M+Na-2H]-	529.08200	216.8
[M]+	508.10678	216.2
[M]-	508.10788	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11461

222.7

[M+Na]+

531.09655

235.0

[M-H]-

507.10005

226.0

[M+NH4]+

526.14115

229.3

[M+K]+

547.07049

224.8

[M+H-H2O]+

491.10459

204.4

[M+HCOO]-

553.10553

234.0

[M+CH3COO]-

567.12118

246.4

[M+Na-2H]-

529.08200

216.8

[M]+

508.10678

216.2

[M]-

508.10788

216.2

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

4-[difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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