PubChemLite - Chembl195549 (C24H19BrClNO4)

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)Cl)Br

InChI

InChI=1S/C24H19BrClNO4/c25-20-3-1-2-4-22(20)31-19-12-7-17(8-13-19)15-21(24(29)30)27-23(28)14-9-16-5-10-18(26)11-6-16/h1-8,10-13,15H,9,14H2,(H,27,28)(H,29,30)/b21-15-

InChIKey

YUBHYLSDKOBLSA-QNGOZBTKSA-N

Compound name

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)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]+	500.02588	207.6
[M+Na]+	522.00782	215.0
[M-H]-	498.01132	217.2
[M+NH4]+	517.05242	217.5
[M+K]+	537.98176	200.9
[M+H-H2O]+	482.01586	204.6
[M+HCOO]-	544.01680	220.7
[M+CH3COO]-	558.03245	231.6
[M+Na-2H]-	519.99327	207.7
[M]+	499.01805	228.3
[M]-	499.01915	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.02588

207.6

[M+Na]+

522.00782

215.0

[M-H]-

498.01132

217.2

[M+NH4]+

517.05242

217.5

[M+K]+

537.98176

200.9

[M+H-H2O]+

482.01586

204.6

[M+HCOO]-

544.01680

220.7

[M+CH3COO]-

558.03245

231.6

[M+Na-2H]-

519.99327

207.7

[M]+

499.01805

228.3

[M]-

499.01915

228.3

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

Chembl195549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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