CID 44588260

Chembl461037

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CC1=CC(=NC(=N1)N)C2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H20N4O3/c1-11-8-14(21-18(19)20-11)12-4-6-22(7-5-12)17(23)13-2-3-15-16(9-13)25-10-24-15/h2-3,8-9,12H,4-7,10H2,1H3,(H2,19,20,21)
InChIKey
NFSSZVSDLVTFCY-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-methylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.15353 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 182.3
[M+Na]+ 363.14275 188.5
[M-H]- 339.14625 189.4
[M+NH4]+ 358.18735 190.6
[M+K]+ 379.11669 185.8
[M+H-H2O]+ 323.15079 171.7
[M+HCOO]- 385.15173 195.5
[M+CH3COO]- 399.16738 191.3
[M+Na-2H]- 361.12820 182.8
[M]+ 340.15298 179.5
[M]- 340.15408 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.