PubChemLite - Tfpo-cf2-4hitft (C38H28F8O)

Structural Information

Molecular Formula

SMILES

CCCCC1CC2=C(C1)C=C(C=C2)C3=CC=C(C=C3)C4=CC(=C(C=C4)C5=CC(=C(C(=C5)F)C(OC6=CC(=C(C(=C6)F)F)F)(F)F)F)F

InChI

InChI=1S/C38H28F8O/c1-2-3-4-21-13-24-9-10-25(15-27(24)14-21)22-5-7-23(8-6-22)26-11-12-30(31(39)16-26)28-17-32(40)36(33(41)18-28)38(45,46)47-29-19-34(42)37(44)35(43)20-29/h5-12,15-21H,2-4,13-14H2,1H3

InChIKey

JCBXMMLROLSGFJ-UHFFFAOYSA-N

Compound name

2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene

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]+	653.20851	267.7
[M+Na]+	675.19045	277.8
[M-H]-	651.19395	274.0
[M+NH4]+	670.23505	270.6
[M+K]+	691.16439	265.3
[M+H-H2O]+	635.19849	247.8
[M+HCOO]-	697.19943	275.0
[M+CH3COO]-	711.21508	270.8
[M+Na-2H]-	673.17590	255.5
[M]+	652.20068	261.4
[M]-	652.20178	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.20851

267.7

[M+Na]+

675.19045

277.8

[M-H]-

651.19395

274.0

[M+NH4]+

670.23505

270.6

[M+K]+

691.16439

265.3

[M+H-H2O]+

635.19849

247.8

[M+HCOO]-

697.19943

275.0

[M+CH3COO]-

711.21508

270.8

[M+Na-2H]-

673.17590

255.5

[M]+

652.20068

261.4

[M]-

652.20178

261.4

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

Tfpo-cf2-4hitft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe