PubChemLite - 4-chloro-2-fluoro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide (C25H17ClF8N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H17ClF8N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-7-6-16(26)11-19(18)27/h3-11H,1-2H3,(H,35,38)(H,36,37)

InChIKey

HEHDCGQTAOJNNZ-UHFFFAOYSA-N

Compound name

4-chloro-2-fluoro-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]+	565.09238	225.2
[M+Na]+	587.07432	234.5
[M-H]-	563.07782	225.3
[M+NH4]+	582.11892	229.9
[M+K]+	603.04826	226.0
[M+H-H2O]+	547.08236	210.1
[M+HCOO]-	609.08330	230.0
[M+CH3COO]-	623.09895	255.0
[M+Na-2H]-	585.05977	222.3
[M]+	564.08455	218.3
[M]-	564.08565	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.09238

225.2

[M+Na]+

587.07432

234.5

[M-H]-

563.07782

225.3

[M+NH4]+

582.11892

229.9

[M+K]+

603.04826

226.0

[M+H-H2O]+

547.08236

210.1

[M+HCOO]-

609.08330

230.0

[M+CH3COO]-

623.09895

255.0

[M+Na-2H]-

585.05977

222.3

[M]+

564.08455

218.3

[M]-

564.08565

218.3

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

4-chloro-2-fluoro-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