CID 358885

Nsc619014

Structural Information

Molecular Formula
C19H22N4S2
SMILES
CN1CCN(CC1)CCSC2=NC=CC(=N2)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C19H22N4S2/c1-22-8-10-23(11-9-22)12-13-24-19-20-7-6-16(21-19)18-14-15-4-2-3-5-17(15)25-18/h2-7,14H,8-13H2,1H3
InChIKey
UDHNMPYHCLDHBO-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-2-yl)-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1286 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13588 181.6
[M+Na]+ 393.11782 191.4
[M-H]- 369.12132 186.6
[M+NH4]+ 388.16242 192.6
[M+K]+ 409.09176 183.2
[M+H-H2O]+ 353.12586 172.7
[M+HCOO]- 415.12680 188.9
[M+CH3COO]- 429.14245 190.7
[M+Na-2H]- 391.10327 181.0
[M]+ 370.12805 183.4
[M]- 370.12915 183.4
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.