CID 452520

4-bithienyl-2-set(4-mepip)pyrimidine

Structural Information

Molecular Formula
C19H22N4S3
SMILES
CN1CCN(CC1)CCSC2=NC=CC(=N2)C3=CC=C(S3)C4=CC=CS4
InChI
InChI=1S/C19H22N4S3/c1-22-8-10-23(11-9-22)12-14-25-19-20-7-6-15(21-19)16-4-5-18(26-16)17-3-2-13-24-17/h2-7,13H,8-12,14H2,1H3
InChIKey
PFWNWPWEKZLEKK-UHFFFAOYSA-N
Compound name
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(5-thiophen-2-ylthiophen-2-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.10065 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10793 185.4
[M+Na]+ 425.08987 196.7
[M-H]- 401.09337 193.2
[M+NH4]+ 420.13447 196.7
[M+K]+ 441.06381 188.2
[M+H-H2O]+ 385.09791 178.7
[M+HCOO]- 447.09885 190.7
[M+CH3COO]- 461.11450 194.8
[M+Na-2H]- 423.07532 180.5
[M]+ 402.10010 187.2
[M]- 402.10120 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.