PubChemLite - 5-benzamido-2,4-dibromo-n-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (C25H17Br2F7N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)C2=CC(=C(C=C2Br)Br)NC(=O)C3=CC=CC=C3)C)C(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C25H17Br2F7N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-22(38)16-10-19(18(27)11-17(16)26)35-21(37)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,35,37)(H,36,38)

InChIKey

INGKWWAJPZGKLN-UHFFFAOYSA-N

Compound name

5-benzamido-2,4-dibromo-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]+	668.96178	243.1
[M+Na]+	690.94372	250.6
[M-H]-	666.94722	246.5
[M+NH4]+	685.98832	248.8
[M+K]+	706.91766	232.9
[M+H-H2O]+	650.95176	242.2
[M+HCOO]-	712.95270	247.0
[M+CH3COO]-	726.96835	257.9
[M+Na-2H]-	688.92917	239.3
[M]+	667.95395	267.8
[M]-	667.95505	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.96178

243.1

[M+Na]+

690.94372

250.6

[M-H]-

666.94722

246.5

[M+NH4]+

685.98832

248.8

[M+K]+

706.91766

232.9

[M+H-H2O]+

650.95176

242.2

[M+HCOO]-

712.95270

247.0

[M+CH3COO]-

726.96835

257.9

[M+Na-2H]-

688.92917

239.3

[M]+

667.95395

267.8

[M]-

667.95505

267.8

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

5-benzamido-2,4-dibromo-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