PubChemLite - 2,4-dichloro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide (C25H17Cl2F7N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H17Cl2F7N2O2/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

CQOOKANOPDEYCK-UHFFFAOYSA-N

Compound name

2,4-dichloro-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]+	581.06282	225.2
[M+Na]+	603.04476	234.9
[M-H]-	579.04826	226.2
[M+NH4]+	598.08936	230.2
[M+K]+	619.01870	225.9
[M+H-H2O]+	563.05280	211.8
[M+HCOO]-	625.05374	226.7
[M+CH3COO]-	639.06939	255.6
[M+Na-2H]-	601.03021	222.7
[M]+	580.05499	221.8
[M]-	580.05609	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.06282

225.2

[M+Na]+

603.04476

234.9

[M-H]-

579.04826

226.2

[M+NH4]+

598.08936

230.2

[M+K]+

619.01870

225.9

[M+H-H2O]+

563.05280

211.8

[M+HCOO]-

625.05374

226.7

[M+CH3COO]-

639.06939

255.6

[M+Na-2H]-

601.03021

222.7

[M]+

580.05499

221.8

[M]-

580.05609

221.8

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

2,4-dichloro-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