CID 5273897

Chembl473480

Structural Information

Molecular Formula
C15H14Cl2N2O4
SMILES
COC1=C(C2=CC(=C(C=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)Cl)C#N
InChI
InChI=1S/C15H14Cl2N2O4/c1-22-15-8(5-18)7-2-9(16)10(17)3-11(7)19(15)14-4-12(21)13(6-20)23-14/h2-3,12-14,20-21H,4,6H2,1H3/t12-,13+,14+/m0/s1
InChIKey
NYWIOWPXTRAKDN-BFHYXJOUSA-N
Compound name
5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

356.03305 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04033 178.5
[M+Na]+ 379.02227 193.0
[M-H]- 355.02577 182.3
[M+NH4]+ 374.06687 192.7
[M+K]+ 394.99621 185.2
[M+H-H2O]+ 339.03031 167.4
[M+HCOO]- 401.03125 185.7
[M+CH3COO]- 415.04690 188.5
[M+Na-2H]- 377.00772 176.8
[M]+ 356.03250 179.9
[M]- 356.03360 179.9
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

patents stripe