PubChemLite - 28543-87-5 (C22H28Cl2N4OS2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC(=C(C=C2N(C1=CC=C3C(=O)N(C(=S)S3)CC)CCN(CC)CC)Cl)Cl

InChI

InChI=1S/C22H28Cl2N4OS2/c1-5-25(6-2)11-12-28-18-14-16(24)15(23)13-17(18)26(7-3)20(28)10-9-19-21(29)27(8-4)22(30)31-19/h9-10,13-14H,5-8,11-12H2,1-4H3

InChIKey

BXMQENLBAUPBFK-UHFFFAOYSA-N

Compound name

5-[2-[5,6-dichloro-1-[2-(diethylamino)ethyl]-3-ethylbenzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-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]+	499.11543	221.7
[M+Na]+	521.09737	231.2
[M-H]-	497.10087	226.3
[M+NH4]+	516.14197	233.4
[M+K]+	537.07131	222.2
[M+H-H2O]+	481.10541	216.1
[M+HCOO]-	543.10635	219.1
[M+CH3COO]-	557.12200	241.5
[M+Na-2H]-	519.08282	210.1
[M]+	498.10760	229.4
[M]-	498.10870	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11543

221.7

[M+Na]+

521.09737

231.2

[M-H]-

497.10087

226.3

[M+NH4]+

516.14197

233.4

[M+K]+

537.07131

222.2

[M+H-H2O]+

481.10541

216.1

[M+HCOO]-

543.10635

219.1

[M+CH3COO]-

557.12200

241.5

[M+Na-2H]-

519.08282

210.1

[M]+

498.10760

229.4

[M]-

498.10870

229.4

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

28543-87-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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