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	244.7
[M+Na]+	616.10629	254.2
[M-H]-	592.10979	256.0
[M+NH4]+	611.15089	254.8
[M+K]+	632.08023	250.0
[M+H-H2O]+	576.11433	237.6
[M+HCOO]-	638.11527	247.5
[M+CH3COO]-	652.13092	271.0
[M+Na-2H]-	614.09174	237.1
[M]+	593.11652	256.8
[M]-	593.11762	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.12435

244.7

[M+Na]+

616.10629

254.2

[M-H]-

592.10979

256.0

[M+NH4]+

611.15089

254.8

[M+K]+

632.08023

250.0

[M+H-H2O]+

576.11433

237.6

[M+HCOO]-

638.11527

247.5

[M+CH3COO]-

652.13092

271.0

[M+Na-2H]-

614.09174

237.1

[M]+

593.11652

256.8

[M]-

593.11762

256.8

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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