PubChemLite - 143218-70-6 (C27H32Cl2N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)N(CCO)CCO)(C3=CC=C(C=C3)Cl)Cl)N(CCO)CCO

InChI

InChI=1S/C27H32Cl2N2O4/c28-24-7-1-21(2-8-24)27(29,22-3-9-25(10-4-22)30(13-17-32)14-18-33)23-5-11-26(12-6-23)31(15-19-34)16-20-35/h1-12,32-35H,13-20H2

InChIKey

AUXWTORBMDGIMZ-UHFFFAOYSA-N

Compound name

2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol

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]+	519.18118	220.6
[M+Na]+	541.16312	223.3
[M-H]-	517.16662	226.0
[M+NH4]+	536.20772	225.8
[M+K]+	557.13706	216.8
[M+H-H2O]+	501.17116	212.0
[M+HCOO]-	563.17210	228.8
[M+CH3COO]-	577.18775	242.8
[M+Na-2H]-	539.14857	220.5
[M]+	518.17335	226.0
[M]-	518.17445	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.18118

220.6

[M+Na]+

541.16312

223.3

[M-H]-

517.16662

226.0

[M+NH4]+

536.20772

225.8

[M+K]+

557.13706

216.8

[M+H-H2O]+

501.17116

212.0

[M+HCOO]-

563.17210

228.8

[M+CH3COO]-

577.18775

242.8

[M+Na-2H]-

539.14857

220.5

[M]+

518.17335

226.0

[M]-

518.17445

226.0

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

143218-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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