CID 513033

5,6-dichloro-2-(2-propenylthio)-1-.beta.-d-ribofuranoylbenzimidazole

Structural Information

Molecular Formula
C15H16Cl2N2O4S
SMILES
C=CCSC1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O4S/c1-2-3-24-15-18-9-4-7(16)8(17)5-10(9)19(15)14-13(22)12(21)11(6-20)23-14/h2,4-5,11-14,20-22H,1,3,6H2/t11-,12-,13-,14-/m1/s1
InChIKey
RKDAJRLJLOVZQC-AAVRWANBSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichloro-2-prop-2-enylsulfanylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.02078 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02806 186.1
[M+Na]+ 413.01000 198.1
[M-H]- 389.01350 189.3
[M+NH4]+ 408.05460 199.5
[M+K]+ 428.98394 191.5
[M+H-H2O]+ 373.01804 182.5
[M+HCOO]- 435.01898 188.5
[M+CH3COO]- 449.03463 196.0
[M+Na-2H]- 410.99545 181.5
[M]+ 390.02023 193.8
[M]- 390.02133 193.8
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.