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]+ 327.181576 181.2
[M+Na]+ 349.163518 188.5
[M-H]- 325.167024 187.0
[M+NH4]+ 344.208123 189.4
[M+K]+ 365.137458 185.1
[M+H-H2O]+ 309.171560 169.5
[M+HCOO]- 371.172501 193.1
[M+CH3COO]- 385.188151 190.2
[M+Na-2H]- 347.148966 182.3
[M]+ 326.17375142 180.1
[M]- 326.17484858 180.1
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.