N-(1-((benzylamino)carbonyl)-2-(5-(3,4-di-cl-ph)-2-furyl)vinyl)-4-me-benzamide (C28H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C28H22Cl2N2O3/c1-18-7-9-20(10-8-18)27(33)32-25(28(34)31-17-19-5-3-2-4-6-19)16-22-12-14-26(35-22)21-11-13-23(29)24(30)15-21/h2-16H,17H2,1H3,(H,31,34)(H,32,33)/b25-16+

InChIKey

ZNHATVACJUBAHG-PCLIKHOPSA-N

Compound name

N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

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]+	505.108016	225.7
[M+Na]+	527.089958	231.5
[M-H]-	503.093464	238.1
[M+NH4]+	522.134563	232.9
[M+K]+	543.063898	224.3
[M+H-H2O]+	487.098000	216.3
[M+HCOO]-	549.098941	238.1
[M+CH3COO]-	563.114591	233.2
[M+Na-2H]-	525.075406	222.2
[M]+	504.10019142	230.6
[M]-	504.10128858	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.108016

225.7

[M+Na]+

527.089958

231.5

[M-H]-

503.093464

238.1

[M+NH4]+

522.134563

232.9

[M+K]+

543.063898

224.3

[M+H-H2O]+

487.098000

216.3

[M+HCOO]-

549.098941

238.1

[M+CH3COO]-

563.114591

233.2

[M+Na-2H]-

525.075406

222.2

[M]+

504.10019142

230.6

[M]-

504.10128858

230.6

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

N-(1-((benzylamino)carbonyl)-2-(5-(3,4-di-cl-ph)-2-furyl)vinyl)-4-me-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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