CID 91943

55921-71-6

Structural Information

Molecular Formula
C10H16ClN5S
SMILES
CNC1=NC(=C(C(=N1)Cl)SC)N2CCNCC2
InChI
InChI=1S/C10H16ClN5S/c1-12-10-14-8(11)7(17-2)9(15-10)16-5-3-13-4-6-16/h13H,3-6H2,1-2H3,(H,12,14,15)
InChIKey
ILNSRQWEUTXPPQ-UHFFFAOYSA-N
Compound name
4-chloro-N-methyl-5-methylsulfanyl-6-piperazin-1-ylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.08148 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08876 159.3
[M+Na]+ 296.07070 167.2
[M-H]- 272.07420 158.9
[M+NH4]+ 291.11530 170.8
[M+K]+ 312.04464 160.6
[M+H-H2O]+ 256.07874 150.8
[M+HCOO]- 318.07968 165.2
[M+CH3COO]- 332.09533 168.4
[M+Na-2H]- 294.05615 160.8
[M]+ 273.08093 157.3
[M]- 273.08203 157.3
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

No patent data available for this compound.