CID 53460

5-((n-(2-(2-pyrimidinyl)-4-piperidyl)methylamino)methyl)-1,3-benzodioxole

Structural Information

Molecular Formula
C18H22N4O2
SMILES
CN(CC1=CC2=C(C=C1)OCO2)C3CCNC(C3)C4=NC=CC=N4
InChI
InChI=1S/C18H22N4O2/c1-22(11-13-3-4-16-17(9-13)24-12-23-16)14-5-8-19-15(10-14)18-20-6-2-7-21-18/h2-4,6-7,9,14-15,19H,5,8,10-12H2,1H3
InChIKey
RNNFLJCPJCSFHR-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-pyrimidin-2-ylpiperidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1743 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 176.8
[M+Na]+ 349.16352 180.9
[M-H]- 325.16702 183.4
[M+NH4]+ 344.20812 185.4
[M+K]+ 365.13746 178.5
[M+H-H2O]+ 309.17156 165.6
[M+HCOO]- 371.17250 190.3
[M+CH3COO]- 385.18815 185.5
[M+Na-2H]- 347.14897 179.8
[M]+ 326.17375 173.4
[M]- 326.17485 173.4
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.