CID 452526

129224-87-9

Structural Information

Molecular Formula
C21H20N4S2
SMILES
CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC4=CC=CC=C4S3)C5=CC=CS5
InChI
InChI=1S/C21H20N4S2/c1-24-8-10-25(11-9-24)21-22-16(19-7-4-12-26-19)14-17(23-21)20-13-15-5-2-3-6-18(15)27-20/h2-7,12-14H,8-11H2,1H3
InChIKey
TVKRPTMUORBLAA-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11295 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12023 188.1
[M+Na]+ 415.10217 199.9
[M-H]- 391.10567 197.6
[M+NH4]+ 410.14677 200.3
[M+K]+ 431.07611 191.8
[M+H-H2O]+ 375.11021 180.1
[M+HCOO]- 437.11115 197.5
[M+CH3COO]- 451.12680 198.2
[M+Na-2H]- 413.08762 184.9
[M]+ 392.11240 190.1
[M]- 392.11350 190.1
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.