CID 3078958

Brn 4216798

Structural Information

Molecular Formula
C21H30N6O2S2
SMILES
CC1=CC(=NC(=N1)N2CCOCC2)SCCCSC3=NC(=NC(=C3)C)N4CCOCC4
InChI
InChI=1S/C21H30N6O2S2/c1-16-14-18(24-20(22-16)26-4-8-28-9-5-26)30-12-3-13-31-19-15-17(2)23-21(25-19)27-6-10-29-11-7-27/h14-15H,3-13H2,1-2H3
InChIKey
HCTCXYWKTJTQHF-UHFFFAOYSA-N
Compound name
4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.18716 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19444 205.3
[M+Na]+ 485.17638 210.8
[M-H]- 461.17988 209.0
[M+NH4]+ 480.22098 203.6
[M+K]+ 501.15032 204.2
[M+H-H2O]+ 445.18442 193.3
[M+HCOO]- 507.18536 203.6
[M+CH3COO]- 521.20101 209.7
[M+Na-2H]- 483.16183 202.1
[M]+ 462.18661 203.8
[M]- 462.18771 203.8
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.