CID 9576891

Bimoclomol

Structural Information

Molecular Formula
C14H20ClN3O2
SMILES
C1CCN(CC1)CC(CO/N=C(/C2=CN=CC=C2)\Cl)O
InChI
InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-
InChIKey
NMOVJBAGBXIKCG-VKAVYKQESA-N
Compound name
(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

595
Patents

297.1244 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13168 167.8
[M+Na]+ 320.11362 178.4
[M+NH4]+ 315.15822 174.6
[M+K]+ 336.08756 171.9
[M-H]- 296.11712 170.1
[M+Na-2H]- 318.09907 173.9
[M]+ 297.12385 169.9
[M]- 297.12495 169.9
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