PubChemLite - Schembl7634124 (C19H18Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O)Cl)Cl

InChI

InChI=1S/C19H18Cl2N2O4S/c20-11-6-13-14(7-12(11)21)23(18-17(26)16(25)15(8-24)27-18)19(22-13)28-9-10-4-2-1-3-5-10/h1-7,15-18,24-26H,8-9H2/t15-,16+,17+,18+/m0/s1

InChIKey

ISLZSOMAOHBIRJ-BSDSXHPESA-N

Compound name

(2R,3R,4S,5S)-2-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-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]+	441.04372	197.7
[M+Na]+	463.02566	209.2
[M-H]-	439.02916	204.1
[M+NH4]+	458.07026	208.8
[M+K]+	478.99960	202.6
[M+H-H2O]+	423.03370	192.8
[M+HCOO]-	485.03464	200.3
[M+CH3COO]-	499.05029	207.1
[M+Na-2H]-	461.01111	193.4
[M]+	440.03589	205.7
[M]-	440.03699	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.04372

197.7

[M+Na]+

463.02566

209.2

[M-H]-

439.02916

204.1

[M+NH4]+

458.07026

208.8

[M+K]+

478.99960

202.6

[M+H-H2O]+

423.03370

192.8

[M+HCOO]-

485.03464

200.3

[M+CH3COO]-

499.05029

207.1

[M+Na-2H]-

461.01111

193.4

[M]+

440.03589

205.7

[M]-

440.03699

205.7

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

Schembl7634124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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