PubChemLite - 2,3,4,5,6-pentafluoro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide (C25H14F12N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)C2=CC(=CC=C2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C)C(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C25H14F12N2O2/c1-9-6-12(23(31,24(32,33)34)25(35,36)37)7-10(2)20(9)39-21(40)11-4-3-5-13(8-11)38-22(41)14-15(26)17(28)19(30)18(29)16(14)27/h3-8H,1-2H3,(H,38,41)(H,39,40)

InChIKey

BQHJNOSKESPACB-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentafluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]benzamide

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]+	603.09364	236.2
[M+Na]+	625.07558	247.4
[M-H]-	601.07908	232.4
[M+NH4]+	620.12018	238.9
[M+K]+	641.04952	239.1
[M+H-H2O]+	585.08362	217.6
[M+HCOO]-	647.08456	240.5
[M+CH3COO]-	661.10021	265.2
[M+Na-2H]-	623.06103	228.8
[M]+	602.08581	222.3
[M]-	602.08691	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.09364

236.2

[M+Na]+

625.07558

247.4

[M-H]-

601.07908

232.4

[M+NH4]+

620.12018

238.9

[M+K]+

641.04952

239.1

[M+H-H2O]+

585.08362

217.6

[M+HCOO]-

647.08456

240.5

[M+CH3COO]-

661.10021

265.2

[M+Na-2H]-

623.06103

228.8

[M]+

602.08581

222.3

[M]-

602.08691

222.3

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

2,3,4,5,6-pentafluoro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe