CID 208924

Arimoclomol

Structural Information

Molecular Formula
C14H20ClN3O3
SMILES
C1CCN(CC1)C[C@H](CON=C(C2=C[N+](=CC=C2)[O-])Cl)O
InChI
InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1
InChIKey
SGEIEGAXKLMUIZ-CYBMUJFWSA-N
Compound name
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

56
References

413
Patents

313.11932 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12660 171.0
[M+Na]+ 336.10854 173.4
[M-H]- 312.11204 171.8
[M+NH4]+ 331.15314 181.4
[M+K]+ 352.08248 164.9
[M+H-H2O]+ 296.11658 166.8
[M+HCOO]- 358.11752 182.6
[M+CH3COO]- 372.13317 194.2
[M+Na-2H]- 334.09399 174.8
[M]+ 313.11877 166.8
[M]- 313.11987 166.8
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