CID 3043360

1,2-ethanediamine, n'-(6-chloro-5-(methylthio)-2-(4-morpholinyl)-4-pyrimidinyl)-n,n-dimethyl-

Structural Information

Molecular Formula
C13H22ClN5OS
SMILES
CN(C)CCNC1=C(C(=NC(=N1)N2CCOCC2)Cl)SC
InChI
InChI=1S/C13H22ClN5OS/c1-18(2)5-4-15-12-10(21-3)11(14)16-13(17-12)19-6-8-20-9-7-19/h4-9H2,1-3H3,(H,15,16,17)
InChIKey
UYXHZBCYSNPOJR-UHFFFAOYSA-N
Compound name
N-(6-chloro-5-methylsulfanyl-2-morpholin-4-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.12335 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13063 176.5
[M+Na]+ 354.11257 182.5
[M-H]- 330.11607 180.4
[M+NH4]+ 349.15717 186.6
[M+K]+ 370.08651 179.0
[M+H-H2O]+ 314.12061 166.9
[M+HCOO]- 376.12155 185.0
[M+CH3COO]- 390.13720 214.2
[M+Na-2H]- 352.09802 177.5
[M]+ 331.12280 179.3
[M]- 331.12390 179.3
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