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]+ 327.181576 176.8
[M+Na]+ 349.163518 180.9
[M-H]- 325.167024 183.4
[M+NH4]+ 344.208123 185.4
[M+K]+ 365.137458 178.5
[M+H-H2O]+ 309.171560 165.6
[M+HCOO]- 371.172501 190.3
[M+CH3COO]- 385.188151 185.5
[M+Na-2H]- 347.148966 179.8
[M]+ 326.17375142 173.4
[M]- 326.17484858 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.