CID 492197

5-(5,6-dichloro-2-methylsulfanyl-benzoimidazol-1-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol

Structural Information

Molecular Formula
C13H14Cl2N2O3S
SMILES
CSC1=NC2=CC(=C(C=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)Cl
InChI
InChI=1S/C13H14Cl2N2O3S/c1-21-13-16-8-2-6(14)7(15)3-9(8)17(13)12-4-10(19)11(5-18)20-12/h2-3,10-12,18-19H,4-5H2,1H3/t10-,11+,12+/m0/s1
InChIKey
YQSSCYOEQQFQFF-QJPTWQEYSA-N
Compound name
(2R,3S,5R)-5-(5,6-dichloro-2-methylsulfanylbenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.01022 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.01750 175.4
[M+Na]+ 370.99944 188.1
[M-H]- 347.00294 179.9
[M+NH4]+ 366.04404 191.2
[M+K]+ 386.97338 182.6
[M+H-H2O]+ 331.00748 171.5
[M+HCOO]- 393.00842 179.6
[M+CH3COO]- 407.02407 186.7
[M+Na-2H]- 368.98489 172.3
[M]+ 348.00967 183.1
[M]- 348.01077 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.