PubChemLite - Chembl426277 (C25H19BrF3NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CCC3=CC=C(C=C3)C(F)(F)F)Br

InChI

InChI=1S/C25H19BrF3NO4/c26-20-3-1-2-4-22(20)34-19-12-7-17(8-13-19)15-21(24(32)33)30-23(31)14-9-16-5-10-18(11-6-16)25(27,28)29/h1-8,10-13,15H,9,14H2,(H,30,31)(H,32,33)/b21-15-

InChIKey

SBINUGHRENPENV-QNGOZBTKSA-N

Compound name

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]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]+	534.05228	220.7
[M+Na]+	556.03422	227.1
[M-H]-	532.03772	226.4
[M+NH4]+	551.07882	228.1
[M+K]+	572.00816	213.6
[M+H-H2O]+	516.04226	214.4
[M+HCOO]-	578.04320	232.9
[M+CH3COO]-	592.05885	238.1
[M+Na-2H]-	554.01967	219.2
[M]+	533.04445	235.4
[M]-	533.04555	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.05228

220.7

[M+Na]+

556.03422

227.1

[M-H]-

532.03772

226.4

[M+NH4]+

551.07882

228.1

[M+K]+

572.00816

213.6

[M+H-H2O]+

516.04226

214.4

[M+HCOO]-

578.04320

232.9

[M+CH3COO]-

592.05885

238.1

[M+Na-2H]-

554.01967

219.2

[M]+

533.04445

235.4

[M]-

533.04555

235.4

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

Chembl426277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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