CID 210549

2-(methyl(2-(methylpiperonylamino)ethyl)amino)pyrimidine hydrochloride hydrate (2:4:1)

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CN(CCN(C)C1=NC=CC=N1)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3
InChIKey
OFBKLNXHPVWLGZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15863 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 171.3
[M+Na]+ 323.14785 176.8
[M-H]- 299.15135 179.6
[M+NH4]+ 318.19245 183.9
[M+K]+ 339.12179 177.3
[M+H-H2O]+ 283.15589 161.1
[M+HCOO]- 345.15683 193.0
[M+CH3COO]- 359.17248 182.6
[M+Na-2H]- 321.13330 177.4
[M]+ 300.15808 175.6
[M]- 300.15918 175.6
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

No patent data available for this compound.