PubChemLite - Schembl8191131 (C12H12Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)Cl)N(C(=S)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16(12(21)15-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,21)/t8-,9-,10-,11-/m1/s1

InChIKey

ZWYUQPPTOOZWEF-GWOFURMSSA-N

Compound name

5,6-dichloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione

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]+	350.99675	173.3
[M+Na]+	372.97869	186.1
[M-H]-	348.98219	175.7
[M+NH4]+	368.02329	187.7
[M+K]+	388.95263	179.4
[M+H-H2O]+	332.98673	170.6
[M+HCOO]-	394.98767	175.3
[M+CH3COO]-	409.00332	183.9
[M+Na-2H]-	370.96414	169.7
[M]+	349.98892	178.4
[M]-	349.99002	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.99675

173.3

[M+Na]+

372.97869

186.1

[M-H]-

348.98219

175.7

[M+NH4]+

368.02329

187.7

[M+K]+

388.95263

179.4

[M+H-H2O]+

332.98673

170.6

[M+HCOO]-

394.98767

175.3

[M+CH3COO]-

409.00332

183.9

[M+Na-2H]-

370.96414

169.7

[M]+

349.98892

178.4

[M]-

349.99002

178.4

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

Schembl8191131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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