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]+ 301.165906 171.3
[M+Na]+ 323.147848 176.8
[M-H]- 299.151354 179.6
[M+NH4]+ 318.192453 183.9
[M+K]+ 339.121788 177.3
[M+H-H2O]+ 283.155890 161.1
[M+HCOO]- 345.156831 193.0
[M+CH3COO]- 359.172481 182.6
[M+Na-2H]- 321.133296 177.4
[M]+ 300.15808142 175.6
[M]- 300.15917858 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.