PubChemLite - Chembl364684 (C24H17BrF3NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CC3=CC=C(C=C3)C(F)(F)F)Br

InChI

InChI=1S/C24H17BrF3NO4/c25-19-3-1-2-4-21(19)33-18-11-7-15(8-12-18)13-20(23(31)32)29-22(30)14-16-5-9-17(10-6-16)24(26,27)28/h1-13H,14H2,(H,29,30)(H,31,32)/b20-13-

InChIKey

WUBAWHHZJWKPLY-MOSHPQCFSA-N

Compound name

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid

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]+	520.03658	216.3
[M+Na]+	542.01852	223.0
[M-H]-	518.02202	222.2
[M+NH4]+	537.06312	224.2
[M+K]+	557.99246	209.8
[M+H-H2O]+	502.02656	210.1
[M+HCOO]-	564.02750	228.8
[M+CH3COO]-	578.04315	235.4
[M+Na-2H]-	540.00397	215.2
[M]+	519.02875	230.7
[M]-	519.02985	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.03658

216.3

[M+Na]+

542.01852

223.0

[M-H]-

518.02202

222.2

[M+NH4]+

537.06312

224.2

[M+K]+

557.99246

209.8

[M+H-H2O]+

502.02656

210.1

[M+HCOO]-

564.02750

228.8

[M+CH3COO]-

578.04315

235.4

[M+Na-2H]-

540.00397

215.2

[M]+

519.02875

230.7

[M]-

519.02985

230.7

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

Chembl364684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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