CID 492563

5,6-dichloro-2-mercaptobenzyl-1-(beta-d-erythrofuranosyl)benzimidazole

Structural Information

Molecular Formula
C18H16Cl2N2O3S
SMILES
C1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2SCC4=CC=CC=C4)Cl)Cl)O)O
InChI
InChI=1S/C18H16Cl2N2O3S/c19-11-6-13-14(7-12(11)20)22(17-16(24)15(23)8-25-17)18(21-13)26-9-10-4-2-1-3-5-10/h1-7,15-17,23-24H,8-9H2/t15-,16-,17-/m1/s1
InChIKey
DIUIKFQYRLPVCZ-BRWVUGGUSA-N
Compound name
(2R,3R,4R)-2-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.02588 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03316 191.6
[M+Na]+ 433.01510 203.7
[M-H]- 409.01860 199.1
[M+NH4]+ 428.05970 204.5
[M+K]+ 448.98904 197.1
[M+H-H2O]+ 393.02314 186.2
[M+HCOO]- 455.02408 195.8
[M+CH3COO]- 469.03973 201.9
[M+Na-2H]- 431.00055 188.1
[M]+ 410.02533 199.1
[M]- 410.02643 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.