CID 3071331

Pyrimidine, 2-(4-(1,4-benzodioxin-6-ylmethyl)-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C17H18N4O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC=CO3)C4=NC=CC=N4
InChI
InChI=1S/C17H18N4O2/c1-4-18-17(19-5-1)21-8-6-20(7-9-21)13-14-2-3-15-16(12-14)23-11-10-22-15/h1-5,10-12H,6-9,13H2
InChIKey
XLPZSEAADKEXLT-UHFFFAOYSA-N
Compound name
2-[4-(1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

310.14297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.150246 174.9
[M+Na]+ 333.132188 180.8
[M-H]- 309.135694 179.8
[M+NH4]+ 328.176793 181.0
[M+K]+ 349.106128 177.4
[M+H-H2O]+ 293.140230 161.6
[M+HCOO]- 355.141171 186.2
[M+CH3COO]- 369.156821 183.3
[M+Na-2H]- 331.117636 181.4
[M]+ 310.14242142 171.6
[M]- 310.14351858 171.6
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

patents stripe