CID 210551

1-methyl-1-piperonyl-4-(2-pyrimidinyl)piperazinium iodide

Structural Information

Molecular Formula
C17H21N4O2
SMILES
C[N+]1(CCN(CC1)C2=NC=CC=N2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H21N4O2/c1-21(12-14-3-4-15-16(11-14)23-13-22-15)9-7-20(8-10-21)17-18-5-2-6-19-17/h2-6,11H,7-10,12-13H2,1H3/q+1
InChIKey
QBPKUJFCXMEOGR-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.16644 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17372 173.4
[M+Na]+ 336.15566 179.8
[M-H]- 312.15916 179.2
[M+NH4]+ 331.20026 183.5
[M+K]+ 352.12960 171.6
[M+H-H2O]+ 296.16370 164.0
[M+HCOO]- 358.16464 185.3
[M+CH3COO]- 372.18029 182.4
[M+Na-2H]- 334.14111 180.3
[M]+ 313.16589 169.8
[M]- 313.16699 169.8
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.