CID 134306052

I-bet787

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
CC1=CC(=CN(C1=O)C)C2=NC(=CN2CC3CCOCC3)Cl
InChI
InChI=1S/C16H20ClN3O2/c1-11-7-13(9-19(2)16(11)21)15-18-14(17)10-20(15)8-12-3-5-22-6-4-12/h7,9-10,12H,3-6,8H2,1-2H3
InChIKey
UEHOXEWBUJAXSW-UHFFFAOYSA-N
Compound name
5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

321.1244 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13168 174.3
[M+Na]+ 344.11362 189.5
[M+NH4]+ 339.15822 181.5
[M+K]+ 360.08756 183.9
[M-H]- 320.11712 179.5
[M+Na-2H]- 342.09907 180.9
[M]+ 321.12385 178.2
[M]- 321.12495 178.2
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