PubChemLite - Bdcrb (C12H11BrCl2N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1

InChIKey

NMAMPJIAXSGTLN-GWOFURMSSA-N

Compound name

(2R,3R,4S,5R)-2-(2-bromo-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]+	396.93520	176.5
[M+Na]+	418.91714	192.1
[M-H]-	394.92064	182.1
[M+NH4]+	413.96174	192.7
[M+K]+	434.89108	178.9
[M+H-H2O]+	378.92518	177.7
[M+HCOO]-	440.92612	182.5
[M+CH3COO]-	454.94177	189.2
[M+Na-2H]-	416.90259	176.8
[M]+	395.92737	199.2
[M]-	395.92847	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.93520

176.5

[M+Na]+

418.91714

192.1

[M-H]-

394.92064

182.1

[M+NH4]+

413.96174

192.7

[M+K]+

434.89108

178.9

[M+H-H2O]+

378.92518

177.7

[M+HCOO]-

440.92612

182.5

[M+CH3COO]-

454.94177

189.2

[M+Na-2H]-

416.90259

176.8

[M]+

395.92737

199.2

[M]-

395.92847

199.2

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

Bdcrb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe