PubChemLite - 53tqj1mn7r (C26H23Cl4NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1C(=O)OCCN(CCOC(=O)C2=C(C(=CC(=C2)Cl)Cl)OC)C3=CC=CC=C3)Cl)Cl

InChI

InChI=1S/C26H23Cl4NO6/c1-34-23-18(14-16(27)15-21(23)30)25(32)36-12-10-31(17-6-4-3-5-7-17)11-13-37-26(33)22-19(28)8-9-20(29)24(22)35-2/h3-9,14-15H,10-13H2,1-2H3

InChIKey

RCOHXZITQFQFRZ-UHFFFAOYSA-N

Compound name

2-[N-[2-(3,5-dichloro-2-methoxybenzoyl)oxyethyl]anilino]ethyl 3,6-dichloro-2-methoxybenzoate

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]+	586.03523	222.8
[M+Na]+	608.01717	230.0
[M-H]-	584.02067	230.4
[M+NH4]+	603.06177	228.6
[M+K]+	623.99111	226.2
[M+H-H2O]+	568.02521	215.2
[M+HCOO]-	630.02615	225.5
[M+CH3COO]-	644.04180	253.3
[M+Na-2H]-	606.00262	218.3
[M]+	585.02740	236.0
[M]-	585.02850	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.03523

222.8

[M+Na]+

608.01717

230.0

[M-H]-

584.02067

230.4

[M+NH4]+

603.06177

228.6

[M+K]+

623.99111

226.2

[M+H-H2O]+

568.02521

215.2

[M+HCOO]-

630.02615

225.5

[M+CH3COO]-

644.04180

253.3

[M+Na-2H]-

606.00262

218.3

[M]+

585.02740

236.0

[M]-

585.02850

236.0

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

53tqj1mn7r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe