CID 49887

Brn 3012870

Structural Information

Molecular Formula
C18H22N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C18H22N4O4/c1-24-14-11-13(12-15(25-2)16(14)26-3)17(23)21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,11-12H,7-10H2,1-3H3
InChIKey
WOLSMSIMKAGPTH-UHFFFAOYSA-N
Compound name
(4-pyrimidin-2-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1641 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.171376 186.5
[M+Na]+ 381.153318 192.6
[M-H]- 357.156824 190.3
[M+NH4]+ 376.197923 192.9
[M+K]+ 397.127258 189.0
[M+H-H2O]+ 341.161360 173.9
[M+HCOO]- 403.162301 200.7
[M+CH3COO]- 417.177951 214.4
[M+Na-2H]- 379.138766 187.9
[M]+ 358.16355142 187.5
[M]- 358.16464858 187.5
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.