PubChemLite - 756491-54-0 (C36H18F12O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H

InChIKey

PGXMYJSTCAQJBY-UHFFFAOYSA-N

Compound name

3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

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]+	711.11878	182.9
[M+Na]+	733.10072	184.6
[M+NH4]+	728.14532	182.4
[M+K]+	749.07466	183.0
[M-H]-	709.10422	179.9
[M+Na-2H]-	731.08617	183.3
[M]+	710.11095	182.2
[M]-	710.11205	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.11878

182.9

[M+Na]+

733.10072

184.6

[M+NH4]+

728.14532

182.4

[M+K]+

749.07466

183.0

[M-H]-

709.10422

179.9

[M+Na-2H]-

731.08617

183.3

[M]+

710.11095

182.2

[M]-

710.11205

182.2

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

756491-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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