769152-00-3 (C25H21Cl2N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl)OC

InChI

InChI=1S/C25H21Cl2N3O6/c1-34-21-10-5-16(11-22(21)35-2)24(32)28-14-23(31)30-29-13-15-3-7-18(8-4-15)36-25(33)19-9-6-17(26)12-20(19)27/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)/b29-13+

InChIKey

DVGAGZJMFFJRLS-VFLNYLIXSA-N

Compound name

[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

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]+	530.088026	221.3
[M+Na]+	552.069968	227.2
[M-H]-	528.073474	231.8
[M+NH4]+	547.114573	227.8
[M+K]+	568.043908	223.1
[M+H-H2O]+	512.078010	211.8
[M+HCOO]-	574.078951	237.3
[M+CH3COO]-	588.094601	251.0
[M+Na-2H]-	550.055416	220.5
[M]+	529.08020142	231.2
[M]-	529.08129858	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.088026

221.3

[M+Na]+

552.069968

227.2

[M-H]-

528.073474

231.8

[M+NH4]+

547.114573

227.8

[M+K]+

568.043908

223.1

[M+H-H2O]+

512.078010

211.8

[M+HCOO]-

574.078951

237.3

[M+CH3COO]-

588.094601

251.0

[M+Na-2H]-

550.055416

220.5

[M]+

529.08020142

231.2

[M]-

529.08129858

231.2

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

769152-00-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe