PubChemLite - 764693-17-6 (C29H24ClN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC(=C(C=C4)OC)OC)Cl

InChI

InChI=1S/C29H24ClN3O6/c1-17-8-11-20(15-23(17)30)32-27(34)28(35)33-31-16-22-21-7-5-4-6-18(21)9-12-24(22)39-29(36)19-10-13-25(37-2)26(14-19)38-3/h4-16H,1-3H3,(H,32,34)(H,33,35)/b31-16+

InChIKey

ZTAMOBOBMGFFFX-WCMJOSRZSA-N

Compound name

[1-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

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]+	546.14268	230.0
[M+Na]+	568.12462	235.4
[M-H]-	544.12812	241.5
[M+NH4]+	563.16922	235.8
[M+K]+	584.09856	231.8
[M+H-H2O]+	528.13266	218.7
[M+HCOO]-	590.13360	248.6
[M+CH3COO]-	604.14925	257.9
[M+Na-2H]-	566.11007	230.3
[M]+	545.13485	238.3
[M]-	545.13595	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14268

230.0

[M+Na]+

568.12462

235.4

[M-H]-

544.12812

241.5

[M+NH4]+

563.16922

235.8

[M+K]+

584.09856

231.8

[M+H-H2O]+

528.13266

218.7

[M+HCOO]-

590.13360

248.6

[M+CH3COO]-

604.14925

257.9

[M+Na-2H]-

566.11007

230.3

[M]+

545.13485

238.3

[M]-

545.13595

238.3

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

764693-17-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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