CID 53459

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

Structural Information

Molecular Formula
C18H22N4O2
SMILES
CN(C1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
InChI
InChI=1S/C18H22N4O2/c1-21(18-19-7-2-8-20-18)15-5-9-22(10-6-15)12-14-3-4-16-17(11-14)24-13-23-16/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3
InChIKey
JDHZJJJQURSBLE-UHFFFAOYSA-N
Compound name
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-methylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1743 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 177.1
[M+Na]+ 349.16352 181.6
[M-H]- 325.16702 184.9
[M+NH4]+ 344.20812 186.3
[M+K]+ 365.13746 180.0
[M+H-H2O]+ 309.17156 165.4
[M+HCOO]- 371.17250 192.0
[M+CH3COO]- 385.18815 186.3
[M+Na-2H]- 347.14897 180.3
[M]+ 326.17375 175.3
[M]- 326.17485 175.3
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.