PubChemLite - 52941-80-7 (C29H31Cl4N3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O2)C4=C(C=C(C=C4)N(C)C)N(C)C)C

InChI

InChI=1S/C29H31Cl4N3O2/c1-8-36(9-2)18-11-12-19(16(3)14-18)29(20-13-10-17(34(4)5)15-21(20)35(6)7)23-22(28(37)38-29)24(30)26(32)27(33)25(23)31/h10-15H,8-9H2,1-7H3

InChIKey

LZWSYWIGDLCLBE-UHFFFAOYSA-N

Compound name

3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one

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]+	594.12435	240.9
[M+Na]+	616.10629	256.2
[M+NH4]+	611.15089	249.3
[M+K]+	632.08023	245.7
[M-H]-	592.10979	249.2
[M+Na-2H]-	614.09174	246.9
[M]+	593.11652	247.0
[M]-	593.11762	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.12435

240.9

[M+Na]+

616.10629

256.2

[M+NH4]+

611.15089

249.3

[M+K]+

632.08023

245.7

[M-H]-

592.10979

249.2

[M+Na-2H]-

614.09174

246.9

[M]+

593.11652

247.0

[M]-

593.11762

247.0

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

52941-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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