CID 3073907

8-((3-(4-(pyrimidin-2-yl)piperazin-1-yl)-2-hydroxypropyl)oxy)thiochroman oxalate

Structural Information

Molecular Formula
C20H26N4O2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CN3CCN(CC3)C4=NC=CC=N4)O)SC1
InChI
InChI=1S/C20H26N4O2S/c25-17(15-26-18-6-1-4-16-5-2-13-27-19(16)18)14-23-9-11-24(12-10-23)20-21-7-3-8-22-20/h1,3-4,6-8,17,25H,2,5,9-15H2
InChIKey
CTLCFKZHVVLSPY-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

386.17764 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18492 188.6
[M+Na]+ 409.16686 191.3
[M-H]- 385.17036 190.1
[M+NH4]+ 404.21146 194.3
[M+K]+ 425.14080 185.0
[M+H-H2O]+ 369.17490 176.9
[M+HCOO]- 431.17584 192.7
[M+CH3COO]- 445.19149 194.0
[M+Na-2H]- 407.15231 189.4
[M]+ 386.17709 184.1
[M]- 386.17819 184.1
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

patents stripe