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]+ 359.17138 186.5
[M+Na]+ 381.15332 192.6
[M-H]- 357.15682 190.3
[M+NH4]+ 376.19792 192.9
[M+K]+ 397.12726 189.0
[M+H-H2O]+ 341.16136 173.9
[M+HCOO]- 403.16230 200.7
[M+CH3COO]- 417.17795 214.4
[M+Na-2H]- 379.13877 187.9
[M]+ 358.16355 187.5
[M]- 358.16465 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.