CID 491721

2-benzylthio-1-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-5,6-dichloroindole

Structural Information

Molecular Formula
C20H19Cl2NO3S
SMILES
C1C(C(OC1N2C3=CC(=C(C=C3C=C2SCC4=CC=CC=C4)Cl)Cl)CO)O
InChI
InChI=1S/C20H19Cl2NO3S/c21-14-6-13-7-20(27-11-12-4-2-1-3-5-12)23(16(13)8-15(14)22)19-9-17(25)18(10-24)26-19/h1-8,17-19,24-25H,9-11H2
InChIKey
IRLIZYCURHIONA-UHFFFAOYSA-N
Compound name
5-(2-benzylsulfanyl-5,6-dichloroindol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.04626 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05354 197.3
[M+Na]+ 446.03548 208.6
[M-H]- 422.03898 205.7
[M+NH4]+ 441.08008 211.0
[M+K]+ 462.00942 201.6
[M+H-H2O]+ 406.04352 192.6
[M+HCOO]- 468.04446 202.2
[M+CH3COO]- 482.06011 207.4
[M+Na-2H]- 444.02093 193.2
[M]+ 423.04571 205.2
[M]- 423.04681 205.2
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.