CID 210555

21280-17-1

Structural Information

Molecular Formula
C16H18N4O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC=C4
InChI
InChI=1S/C16H18N4O2/c1-2-14-15(22-12-21-14)9-13(1)10-19-5-7-20(8-6-19)16-3-4-17-11-18-16/h1-4,9,11H,5-8,10,12H2
InChIKey
CNAZBULPJYLYMC-UHFFFAOYSA-N
Compound name
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.14297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.150246 169.4
[M+Na]+ 321.132188 175.7
[M-H]- 297.135694 174.8
[M+NH4]+ 316.176793 178.1
[M+K]+ 337.106128 172.9
[M+H-H2O]+ 281.140230 157.6
[M+HCOO]- 343.141171 182.1
[M+CH3COO]- 357.156821 178.7
[M+Na-2H]- 319.117636 173.2
[M]+ 298.14242142 166.9
[M]- 298.14351858 166.9
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.