CID 492805

Schembl6637566

Structural Information

Molecular Formula
C15H16ClN3OS
SMILES
C1COCCN1C2=CC(=NC(=N2)SCC3=CC=CC=C3)Cl
InChI
InChI=1S/C15H16ClN3OS/c16-13-10-14(19-6-8-20-9-7-19)18-15(17-13)21-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKey
PJCFRBVYHUVPEB-UHFFFAOYSA-N
Compound name
4-(2-benzylsulfanyl-6-chloropyrimidin-4-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

321.07025 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07753 170.3
[M+Na]+ 344.05947 177.9
[M-H]- 320.06297 175.7
[M+NH4]+ 339.10407 180.1
[M+K]+ 360.03341 172.3
[M+H-H2O]+ 304.06751 160.1
[M+HCOO]- 366.06845 177.2
[M+CH3COO]- 380.08410 179.8
[M+Na-2H]- 342.04492 172.8
[M]+ 321.06970 171.0
[M]- 321.07080 171.0
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