PubChemLite - Schembl7636281 (C13H15Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CNC1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O)Cl)Cl

InChI

InChI=1S/C13H15Cl2N3O4/c1-16-13-17-7-2-5(14)6(15)3-8(7)18(13)12-11(21)10(20)9(4-19)22-12/h2-3,9-12,19-21H,4H2,1H3,(H,16,17)/t9-,10+,11+,12+/m0/s1

InChIKey

SFLGJJQWNDRLPB-IRCOFANPSA-N

Compound name

(2R,3R,4S,5S)-2-[5,6-dichloro-2-(methylamino)benzimidazol-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]+	348.05126	176.1
[M+Na]+	370.03320	187.6
[M-H]-	346.03670	179.1
[M+NH4]+	365.07780	190.0
[M+K]+	386.00714	182.0
[M+H-H2O]+	330.04124	171.0
[M+HCOO]-	392.04218	184.5
[M+CH3COO]-	406.05783	186.7
[M+Na-2H]-	368.01865	175.2
[M]+	347.04343	180.9
[M]-	347.04453	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.05126

176.1

[M+Na]+

370.03320

187.6

[M-H]-

346.03670

179.1

[M+NH4]+

365.07780

190.0

[M+K]+

386.00714

182.0

[M+H-H2O]+

330.04124

171.0

[M+HCOO]-

392.04218

184.5

[M+CH3COO]-

406.05783

186.7

[M+Na-2H]-

368.01865

175.2

[M]+

347.04343

180.9

[M]-

347.04453

180.9

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

Schembl7636281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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