PubChemLite - 1-(2-(((3-chlorobenzoyl)amino)ac)carbohydrazonoyl)-2-naphthyl 3-methylbenzoate (C28H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=O)CNC(=O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C28H22ClN3O4/c1-18-6-4-9-21(14-18)28(35)36-25-13-12-19-7-2-3-11-23(19)24(25)16-31-32-26(33)17-30-27(34)20-8-5-10-22(29)15-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33)/b31-16+

InChIKey

HDPFOLRVHCPXBO-WCMJOSRZSA-N

Compound name

[1-[(E)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

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]+	500.13716	219.8
[M+Na]+	522.11910	224.6
[M-H]-	498.12260	230.7
[M+NH4]+	517.16370	227.2
[M+K]+	538.09304	218.9
[M+H-H2O]+	482.12714	208.8
[M+HCOO]-	544.12808	238.6
[M+CH3COO]-	558.14373	248.5
[M+Na-2H]-	520.10455	221.6
[M]+	499.12933	224.4
[M]-	499.13043	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13716

219.8

[M+Na]+

522.11910

224.6

[M-H]-

498.12260

230.7

[M+NH4]+

517.16370

227.2

[M+K]+

538.09304

218.9

[M+H-H2O]+

482.12714

208.8

[M+HCOO]-

544.12808

238.6

[M+CH3COO]-

558.14373

248.5

[M+Na-2H]-

520.10455

221.6

[M]+

499.12933

224.4

[M]-

499.13043

224.4

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

1-(2-(((3-chlorobenzoyl)amino)ac)carbohydrazonoyl)-2-naphthyl 3-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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