CID 1475482

55477-25-3

Structural Information

Molecular Formula
C16H20ClN5S
SMILES
CNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C16H20ClN5S/c1-18-16-19-14(17)13(23-2)15(20-16)22-10-8-21(9-11-22)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,19,20)
InChIKey
JRQSOPGYSIRELU-UHFFFAOYSA-N
Compound name
4-chloro-N-methyl-5-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

349.1128 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.120076 179.9
[M+Na]+ 372.102018 187.8
[M-H]- 348.105524 183.6
[M+NH4]+ 367.146623 188.7
[M+K]+ 388.075958 179.9
[M+H-H2O]+ 332.110060 169.1
[M+HCOO]- 394.111001 186.6
[M+CH3COO]- 408.126651 188.3
[M+Na-2H]- 370.087466 180.8
[M]+ 349.11225142 179.7
[M]- 349.11334858 179.7
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