CID 53458

76167-77-6

Structural Information

Molecular Formula
C17H20N4O2
SMILES
C1CN(CCC1NC2=NC=CC=N2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H20N4O2/c1-6-18-17(19-7-1)20-14-4-8-21(9-5-14)11-13-2-3-15-16(10-13)23-12-22-15/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,18,19,20)
InChIKey
HSPSMJLOWFXYAL-UHFFFAOYSA-N
Compound name
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 171.7
[M+Na]+ 335.14785 176.6
[M-H]- 311.15135 178.3
[M+NH4]+ 330.19245 181.0
[M+K]+ 351.12179 173.9
[M+H-H2O]+ 295.15589 160.4
[M+HCOO]- 357.15683 186.6
[M+CH3COO]- 371.17248 180.9
[M+Na-2H]- 333.13330 176.3
[M]+ 312.15808 168.5
[M]- 312.15918 168.5
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.