PubChemLite - 2,4-difluoro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide (C25H17F9N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H17F9N2O2/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

UIANMSRJAQSTDA-UHFFFAOYSA-N

Compound name

2,4-difluoro-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]+	549.12188	224.5
[M+Na]+	571.10382	233.0
[M-H]-	547.10732	223.3
[M+NH4]+	566.14842	228.7
[M+K]+	587.07776	225.6
[M+H-H2O]+	531.11186	207.8
[M+HCOO]-	593.11280	232.2
[M+CH3COO]-	607.12845	254.3
[M+Na-2H]-	569.08927	221.0
[M]+	548.11405	213.3
[M]-	548.11515	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12188

224.5

[M+Na]+

571.10382

233.0

[M-H]-

547.10732

223.3

[M+NH4]+

566.14842

228.7

[M+K]+

587.07776

225.6

[M+H-H2O]+

531.11186

207.8

[M+HCOO]-

593.11280

232.2

[M+CH3COO]-

607.12845

254.3

[M+Na-2H]-

569.08927

221.0

[M]+

548.11405

213.3

[M]-

548.11515

213.3

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

2,4-difluoro-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