PubChemLite - Clefma (C23H17Cl2NO4)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC=CC=C2Cl)/C(=O)/C1=C/C3=CC=CC=C3Cl)C(=O)/C=C\C(=O)O

InChI

InChI=1S/C23H17Cl2NO4/c24-19-7-3-1-5-15(19)11-17-13-26(21(27)9-10-22(28)29)14-18(23(17)30)12-16-6-2-4-8-20(16)25/h1-12H,13-14H2,(H,28,29)/b10-9-,17-11+,18-12+

InChIKey

ABOUDPJRQGWQNW-GGDLZHBGSA-N

Compound name

(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-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]+	442.06075	199.4
[M+Na]+	464.04269	213.7
[M+NH4]+	459.08729	204.6
[M+K]+	480.01663	205.3
[M-H]-	440.04619	202.4
[M+Na-2H]-	462.02814	205.1
[M]+	441.05292	202.6
[M]-	441.05402	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.06075

199.4

[M+Na]+

464.04269

213.7

[M+NH4]+

459.08729

204.6

[M+K]+

480.01663

205.3

[M-H]-

440.04619

202.4

[M+Na-2H]-

462.02814

205.1

[M]+

441.05292

202.6

[M]-

441.05402

202.6

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

Clefma

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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