CID 3042439

2-pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-n-2-propenyl-

Structural Information

Molecular Formula
C13H20ClN5S
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)NCC=C)Cl)SC
InChI
InChI=1S/C13H20ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4H,1,5-9H2,2-3H3,(H,15,16,17)
InChIKey
DEICOPQOPGXKSW-UHFFFAOYSA-N
Compound name
4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-prop-2-enylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.1128 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12008 172.2
[M+Na]+ 336.10202 180.3
[M-H]- 312.10552 173.0
[M+NH4]+ 331.14662 183.0
[M+K]+ 352.07596 173.3
[M+H-H2O]+ 296.11006 163.0
[M+HCOO]- 358.11100 178.7
[M+CH3COO]- 372.12665 207.0
[M+Na-2H]- 334.08747 171.8
[M]+ 313.11225 172.7
[M]- 313.11335 172.7
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