PubChemLite - 4-(2-((3,4-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 1-naphthoate (C26H17Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)OC3=CC=C(C=C3)/C=N/NC(=O)C(=O)NC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H17Cl2N3O4/c27-22-13-10-18(14-23(22)28)30-24(32)25(33)31-29-15-16-8-11-19(12-9-16)35-26(34)21-7-3-5-17-4-1-2-6-20(17)21/h1-15H,(H,30,32)(H,31,33)/b29-15+

InChIKey

STCWUZUTXNCKTO-WKULSOCRSA-N

Compound name

[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

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]+	506.06688	216.5
[M+Na]+	528.04882	222.8
[M-H]-	504.05232	227.1
[M+NH4]+	523.09342	224.5
[M+K]+	544.02276	216.7
[M+H-H2O]+	488.05686	206.8
[M+HCOO]-	550.05780	231.2
[M+CH3COO]-	564.07345	245.6
[M+Na-2H]-	526.03427	218.6
[M]+	505.05905	222.4
[M]-	505.06015	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.06688

216.5

[M+Na]+

528.04882

222.8

[M-H]-

504.05232

227.1

[M+NH4]+

523.09342

224.5

[M+K]+

544.02276

216.7

[M+H-H2O]+

488.05686

206.8

[M+HCOO]-

550.05780

231.2

[M+CH3COO]-

564.07345

245.6

[M+Na-2H]-

526.03427

218.6

[M]+

505.05905

222.4

[M]-

505.06015

222.4

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

4-(2-((3,4-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 1-naphthoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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