CID 3044416

Pyrimidine, 4,6-bis((1-methyl-4-piperidinyl)oxy)-5-(methylthio)-2-(1-piperidinyl)-, dihydrobromide

Structural Information

Molecular Formula
C22H37N5O2S
SMILES
CN1CCC(CC1)OC2=C(C(=NC(=N2)N3CCCCC3)OC4CCN(CC4)C)SC
InChI
InChI=1S/C22H37N5O2S/c1-25-13-7-17(8-14-25)28-20-19(30-3)21(29-18-9-15-26(2)16-10-18)24-22(23-20)27-11-5-4-6-12-27/h17-18H,4-16H2,1-3H3
InChIKey
LNQVMDFZDUASGY-UHFFFAOYSA-N
Compound name
4,6-bis[(1-methylpiperidin-4-yl)oxy]-5-methylsulfanyl-2-piperidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.26678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.27406 209.5
[M+Na]+ 458.25600 210.6
[M-H]- 434.25950 212.3
[M+NH4]+ 453.30060 211.6
[M+K]+ 474.22994 204.6
[M+H-H2O]+ 418.26404 195.7
[M+HCOO]- 480.26498 209.7
[M+CH3COO]- 494.28063 212.8
[M+Na-2H]- 456.24145 203.1
[M]+ 435.26623 202.6
[M]- 435.26733 202.6
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.