CID 5273005

Chembl475499

Structural Information

Molecular Formula
C14H11Cl3N2O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3C(=C2Cl)C#N)Cl)Cl)CO)O
InChI
InChI=1S/C14H11Cl3N2O3/c15-8-1-6-7(4-18)14(17)19(10(6)2-9(8)16)13-3-11(21)12(5-20)22-13/h1-2,11-13,20-21H,3,5H2/t11-,12+,13+/m0/s1
InChIKey
JALYWCLPHZEBRK-YNEHKIRRSA-N
Compound name
2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

359.98352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.99080 180.2
[M+Na]+ 382.97274 195.2
[M-H]- 358.97624 182.9
[M+NH4]+ 378.01734 194.3
[M+K]+ 398.94668 186.3
[M+H-H2O]+ 342.98078 169.8
[M+HCOO]- 404.98172 182.7
[M+CH3COO]- 418.99737 189.5
[M+Na-2H]- 380.95819 177.7
[M]+ 359.98297 180.2
[M]- 359.98407 180.2
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

patents stripe