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

2
Patents

310.14297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 174.9
[M+Na]+ 333.13219 180.8
[M-H]- 309.13569 179.8
[M+NH4]+ 328.17679 181.0
[M+K]+ 349.10613 177.4
[M+H-H2O]+ 293.14023 161.6
[M+HCOO]- 355.14117 186.2
[M+CH3COO]- 369.15682 183.3
[M+Na-2H]- 331.11764 181.4
[M]+ 310.14242 171.6
[M]- 310.14352 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