CID 470061

Schembl7634124

Structural Information

Molecular Formula
C19H18Cl2N2O4S
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C19H18Cl2N2O4S/c20-11-6-13-14(7-12(11)21)23(18-17(26)16(25)15(8-24)27-18)19(22-13)28-9-10-4-2-1-3-5-10/h1-7,15-18,24-26H,8-9H2/t15-,16+,17+,18+/m0/s1
InChIKey
ISLZSOMAOHBIRJ-BSDSXHPESA-N
Compound name
(2R,3R,4S,5S)-2-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

440.03644 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04372 197.7
[M+Na]+ 463.02566 209.2
[M-H]- 439.02916 204.1
[M+NH4]+ 458.07026 208.8
[M+K]+ 478.99960 202.6
[M+H-H2O]+ 423.03370 192.8
[M+HCOO]- 485.03464 200.3
[M+CH3COO]- 499.05029 207.1
[M+Na-2H]- 461.01111 193.4
[M]+ 440.03589 205.7
[M]- 440.03699 205.7
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.