PubChemLite - 3-(4-chloro-2-fluorobenzamido)-2-fluoro-n-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (C25H16ClF9N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H16ClF9N2O2/c1-11-8-13(23(29,24(30,31)32)25(33,34)35)9-12(2)20(11)37-22(39)16-4-3-5-18(19(16)28)36-21(38)15-7-6-14(26)10-17(15)27/h3-10H,1-2H3,(H,36,38)(H,37,39)

InChIKey

OFVAYTVRJIBOPT-UHFFFAOYSA-N

Compound name

3-[(4-chloro-2-fluorobenzoyl)amino]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]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]+	583.08298	228.6
[M+Na]+	605.06492	238.8
[M-H]-	581.06842	227.8
[M+NH4]+	600.10952	232.9
[M+K]+	621.03886	230.1
[M+H-H2O]+	565.07296	212.8
[M+HCOO]-	627.07390	232.4
[M+CH3COO]-	641.08955	258.6
[M+Na-2H]-	603.05037	224.5
[M]+	582.07515	220.9
[M]-	582.07625	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.08298

228.6

[M+Na]+

605.06492

238.8

[M-H]-

581.06842

227.8

[M+NH4]+

600.10952

232.9

[M+K]+

621.03886

230.1

[M+H-H2O]+

565.07296

212.8

[M+HCOO]-

627.07390

232.4

[M+CH3COO]-

641.08955

258.6

[M+Na-2H]-

603.05037

224.5

[M]+

582.07515

220.9

[M]-

582.07625

220.9

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

3-(4-chloro-2-fluorobenzamido)-2-fluoro-n-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe