CID 108722

55477-27-5

Structural Information

Molecular Formula
C12H20ClN5OS
SMILES
CNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)CCO
InChI
InChI=1S/C12H20ClN5OS/c1-14-12-15-10(13)9(20-2)11(16-12)18-5-3-17(4-6-18)7-8-19/h19H,3-8H2,1-2H3,(H,14,15,16)
InChIKey
RGXCCTUBFMDKJO-UHFFFAOYSA-N
Compound name
2-[4-[6-chloro-2-(methylamino)-5-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.1077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11498 171.1
[M+Na]+ 340.09692 178.7
[M-H]- 316.10042 170.7
[M+NH4]+ 335.14152 181.0
[M+K]+ 356.07086 172.2
[M+H-H2O]+ 300.10496 162.3
[M+HCOO]- 362.10590 176.5
[M+CH3COO]- 376.12155 204.6
[M+Na-2H]- 338.08237 171.1
[M]+ 317.10715 171.5
[M]- 317.10825 171.5
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