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]+ 327.181576 177.1
[M+Na]+ 349.163518 181.6
[M-H]- 325.167024 184.9
[M+NH4]+ 344.208123 186.3
[M+K]+ 365.137458 180.0
[M+H-H2O]+ 309.171560 165.4
[M+HCOO]- 371.172501 192.0
[M+CH3COO]- 385.188151 186.3
[M+Na-2H]- 347.148966 180.3
[M]+ 326.17375142 175.3
[M]- 326.17484858 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.