CID 210539

21279-96-9

Structural Information

Molecular Formula
C18H22N4O2
SMILES
CC1=CC(=NC(=N1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C
InChI
InChI=1S/C18H22N4O2/c1-13-9-14(2)20-18(19-13)22-7-5-21(6-8-22)11-15-3-4-16-17(10-15)24-12-23-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKey
VZIDQXPUJLWKJR-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1743 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 179.6
[M+Na]+ 349.16352 194.5
[M+NH4]+ 344.20812 186.8
[M+K]+ 365.13746 189.5
[M-H]- 325.16702 186.4
[M+Na-2H]- 347.14897 185.3
[M]+ 326.17375 183.7
[M]- 326.17485 183.7
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.