PubChemLite - Schembl7632969 (C13H14Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O)Cl)Cl

InChI

InChI=1S/C13H14Cl2N2O4S/c1-22-13-16-7-2-5(14)6(15)3-8(7)17(13)12-11(20)10(19)9(4-18)21-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10+,11+,12+/m0/s1

InChIKey

ZBNJAYPJNXDFJJ-IRCOFANPSA-N

Compound name

(2R,3R,4S,5S)-2-(5,6-dichloro-2-methylsulfanylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	365.01241	177.5
[M+Na]+	386.99435	190.1
[M-H]-	362.99785	181.1
[M+NH4]+	382.03895	192.1
[M+K]+	402.96829	184.6
[M+H-H2O]+	347.00239	174.3
[M+HCOO]-	409.00333	180.5
[M+CH3COO]-	423.01898	188.3
[M+Na-2H]-	384.97980	173.9
[M]+	364.00458	185.3
[M]-	364.00568	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.01241

177.5

[M+Na]+

386.99435

190.1

[M-H]-

362.99785

181.1

[M+NH4]+

382.03895

192.1

[M+K]+

402.96829

184.6

[M+H-H2O]+

347.00239

174.3

[M+HCOO]-

409.00333

180.5

[M+CH3COO]-

423.01898

188.3

[M+Na-2H]-

384.97980

173.9

[M]+

364.00458

185.3

[M]-

364.00568

185.3

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

Schembl7632969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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