CID 492198

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

Structural Information

Molecular Formula
C19H18Cl2N2O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3N=C2SCC4=CC=CC=C4)Cl)Cl)CO)O
InChI
InChI=1S/C19H18Cl2N2O3S/c20-12-6-14-15(7-13(12)21)23(18-8-16(25)17(9-24)26-18)19(22-14)27-10-11-4-2-1-3-5-11/h1-7,16-18,24-25H,8-10H2/t16-,17+,18+/m0/s1
InChIKey
FXZZTCRNQDPAAD-RCCFBDPRSA-N
Compound name
(2R,3S,5R)-5-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.0415 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04878 195.9
[M+Na]+ 447.03072 207.5
[M-H]- 423.03422 203.1
[M+NH4]+ 442.07532 208.2
[M+K]+ 463.00466 200.7
[M+H-H2O]+ 407.03876 190.2
[M+HCOO]- 469.03970 199.7
[M+CH3COO]- 483.05535 205.7
[M+Na-2H]- 445.01617 191.9
[M]+ 424.04095 203.7
[M]- 424.04205 203.7
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.