CID 452522

Chembl43163

Structural Information

Molecular Formula
C17H18N4S2
SMILES
CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC=CS3)C4=CC=CS4
InChI
InChI=1S/C17H18N4S2/c1-20-6-8-21(9-7-20)17-18-13(15-4-2-10-22-15)12-14(19-17)16-5-3-11-23-16/h2-5,10-12H,6-9H2,1H3
InChIKey
SMHGSXDLJAVPBU-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-4,6-dithiophen-2-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

342.0973 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10458 174.9
[M+Na]+ 365.08652 186.2
[M-H]- 341.09002 183.8
[M+NH4]+ 360.13112 188.1
[M+K]+ 381.06046 179.3
[M+H-H2O]+ 325.09456 166.9
[M+HCOO]- 387.09550 185.6
[M+CH3COO]- 401.11115 185.8
[M+Na-2H]- 363.07197 171.1
[M]+ 342.09675 176.2
[M]- 342.09785 176.2
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.