CID 467869

Chembl423076

Structural Information

Molecular Formula
C18H18Cl2N2O3S
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC(=C(C=C3N2COC(CO)CO)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2O3S/c19-14-6-16-17(7-15(14)20)22(11-25-13(8-23)9-24)18(21-16)26-10-12-4-2-1-3-5-12/h1-7,13,23-24H,8-11H2
InChIKey
FJWDVYXHFDDZPT-UHFFFAOYSA-N
Compound name
2-[(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.0415 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04878 187.7
[M+Na]+ 435.03072 198.1
[M-H]- 411.03422 190.6
[M+NH4]+ 430.07532 199.7
[M+K]+ 451.00466 190.4
[M+H-H2O]+ 395.03876 181.4
[M+HCOO]- 457.03970 192.3
[M+CH3COO]- 471.05535 197.1
[M+Na-2H]- 433.01617 187.2
[M]+ 412.04095 197.4
[M]- 412.04205 197.4
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.