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

1
Patents

349.1128 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12008 179.9
[M+Na]+ 372.10202 187.8
[M-H]- 348.10552 183.6
[M+NH4]+ 367.14662 188.7
[M+K]+ 388.07596 179.9
[M+H-H2O]+ 332.11006 169.1
[M+HCOO]- 394.11100 186.6
[M+CH3COO]- 408.12665 188.3
[M+Na-2H]- 370.08747 180.8
[M]+ 349.11225 179.7
[M]- 349.11335 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