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]+ 294.13678 167.0
[M+Na]+ 316.11872 175.2
[M-H]- 292.12222 169.2
[M+NH4]+ 311.16332 181.1
[M+K]+ 332.09266 167.6
[M+H-H2O]+ 276.12676 153.7
[M+HCOO]- 338.12770 178.0
[M+CH3COO]- 352.14335 210.1
[M+Na-2H]- 314.10417 170.5
[M]+ 293.12895 159.8
[M]- 293.13005 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.