PubChemLite - Tfpo-cf2-4cpdfp (C28H25F7O)

Structural Information

Molecular Formula

SMILES

CCCCC1CCC(C1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F

InChI

InChI=1S/C28H25F7O/c1-2-3-4-16-5-6-19(11-16)17-7-9-18(10-8-17)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h7-10,12-16,19H,2-6,11H2,1H3

InChIKey

QUTGQJIKUNWEQF-UHFFFAOYSA-N

Compound name

5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)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]+	511.18663	223.5
[M+Na]+	533.16857	232.4
[M-H]-	509.17207	227.3
[M+NH4]+	528.21317	231.8
[M+K]+	549.14251	222.7
[M+H-H2O]+	493.17661	207.6
[M+HCOO]-	555.17755	234.1
[M+CH3COO]-	569.19320	245.9
[M+Na-2H]-	531.15402	214.4
[M]+	510.17880	216.3
[M]-	510.17990	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18663

223.5

[M+Na]+

533.16857

232.4

[M-H]-

509.17207

227.3

[M+NH4]+

528.21317

231.8

[M+K]+

549.14251

222.7

[M+H-H2O]+

493.17661

207.6

[M+HCOO]-

555.17755

234.1

[M+CH3COO]-

569.19320

245.9

[M+Na-2H]-

531.15402

214.4

[M]+

510.17880

216.3

[M]-

510.17990

216.3

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

Tfpo-cf2-4cpdfp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe