CID 3021602

Brn 5566330

Structural Information

Molecular Formula
C16H27N3OS
SMILES
CC1=CC(=NC(=N1)SCCCCCCN2CCOCC2)C
InChI
InChI=1S/C16H27N3OS/c1-14-13-15(2)18-16(17-14)21-12-6-4-3-5-7-19-8-10-20-11-9-19/h13H,3-12H2,1-2H3
InChIKey
BCWRLCACOVFLOC-UHFFFAOYSA-N
Compound name
4-[6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.18747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.19475 174.8
[M+Na]+ 332.17669 179.9
[M-H]- 308.18019 176.7
[M+NH4]+ 327.22129 184.9
[M+K]+ 348.15063 176.2
[M+H-H2O]+ 292.18473 164.8
[M+HCOO]- 354.18567 184.7
[M+CH3COO]- 368.20132 205.0
[M+Na-2H]- 330.16214 174.9
[M]+ 309.18692 176.6
[M]- 309.18802 176.6
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.