PubChemLite - 2-oxo-7-nitro-5,6-dichloro-1-.beta.-d-ribofuranosylbenzimidazole (C12H11Cl2N3O7)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=C1Cl)Cl)[N+](=O)[O-])NC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C12H11Cl2N3O7/c13-3-1-4-7(8(6(3)14)17(22)23)15-12(21)16(4)11-10(20)9(19)5(2-18)24-11/h1,5,9-11,18-20H,2H2,(H,15,21)/t5-,9-,10-,11-/m1/s1

InChIKey

VJIJPZLRHFYQRV-VVFBATEQSA-N

Compound name

5,6-dichloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-nitro-1H-benzimidazol-2-one

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]+	380.00468	177.9
[M+Na]+	401.98662	187.6
[M-H]-	377.99012	179.8
[M+NH4]+	397.03122	188.7
[M+K]+	417.96056	178.8
[M+H-H2O]+	361.99466	178.3
[M+HCOO]-	423.99560	185.2
[M+CH3COO]-	438.01125	199.7
[M+Na-2H]-	399.97207	179.2
[M]+	378.99685	180.6
[M]-	378.99795	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.00468

177.9

[M+Na]+

401.98662

187.6

[M-H]-

377.99012

179.8

[M+NH4]+

397.03122

188.7

[M+K]+

417.96056

178.8

[M+H-H2O]+

361.99466

178.3

[M+HCOO]-

423.99560

185.2

[M+CH3COO]-

438.01125

199.7

[M+Na-2H]-

399.97207

179.2

[M]+

378.99685

180.6

[M]-

378.99795

180.6

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

2-oxo-7-nitro-5,6-dichloro-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe