CID 118676295

Vicadrostat

Structural Information

Molecular Formula
C15H12ClN3O3
SMILES
C[C@@]1(CC2=C(C(=O)O1)N(C=N2)C3=CC(=C(C=C3)C#N)Cl)CO
InChI
InChI=1S/C15H12ClN3O3/c1-15(7-20)5-12-13(14(21)22-15)19(8-18-12)10-3-2-9(6-17)11(16)4-10/h2-4,8,20H,5,7H2,1H3/t15-/m1/s1
InChIKey
MCVIVPZYYMNCAW-OAHLLOKOSA-N
Compound name
2-chloro-4-[(6R)-6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

317.05673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.064006 168.5
[M+Na]+ 340.045948 182.2
[M-H]- 316.049454 171.8
[M+NH4]+ 335.090553 182.5
[M+K]+ 356.019888 174.6
[M+H-H2O]+ 300.053990 154.7
[M+HCOO]- 362.054931 178.5
[M+CH3COO]- 376.070581 178.6
[M+Na-2H]- 338.031396 171.4
[M]+ 317.05618142 166.6
[M]- 317.05727858 166.6
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