CID 210540

21279-99-2

Structural Information

Molecular Formula
C16H19N5O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N
InChI
InChI=1S/C16H19N5O2/c17-16-18-4-3-15(19-16)21-7-5-20(6-8-21)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H2,17,18,19)
InChIKey
OLPFDRAWRAGQNG-UHFFFAOYSA-N
Compound name
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 174.4
[M+Na]+ 336.14309 187.7
[M+NH4]+ 331.18769 181.2
[M+K]+ 352.11703 183.7
[M-H]- 312.14659 181.2
[M+Na-2H]- 334.12854 180.1
[M]+ 313.15332 178.1
[M]- 313.15442 178.1
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.