CID 121666043

2-chloro-4-({[4-(methoxymethyl)piperidin-4-yl]methyl}amino)benzonitrile dihydrochloride

Structural Information

Molecular Formula
C15H20ClN3O
SMILES
COCC1(CCNCC1)CNC2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C15H20ClN3O/c1-20-11-15(4-6-18-7-5-15)10-19-13-3-2-12(9-17)14(16)8-13/h2-3,8,18-19H,4-7,10-11H2,1H3
InChIKey
LUHPGBURNJXPHW-UHFFFAOYSA-N
Compound name
2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1295 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.136776 167.0
[M+Na]+ 316.118718 175.2
[M-H]- 292.122224 169.2
[M+NH4]+ 311.163323 181.1
[M+K]+ 332.092658 167.6
[M+H-H2O]+ 276.126760 153.7
[M+HCOO]- 338.127701 178.0
[M+CH3COO]- 352.143351 210.1
[M+Na-2H]- 314.104166 170.5
[M]+ 293.12895142 159.8
[M]- 293.13004858 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.