CID 358882

129224-86-8

Structural Information

Molecular Formula
C22H28N4S3
SMILES
CN(C)CCSC1=CC=CC(=C1)C2=CC(=NC(=N2)SCCN(C)C)C3=CC=CS3
InChI
InChI=1S/C22H28N4S3/c1-25(2)10-13-27-18-8-5-7-17(15-18)19-16-20(21-9-6-12-28-21)24-22(23-19)29-14-11-26(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3
InChIKey
RKFHFYNMFSADFC-UHFFFAOYSA-N
Compound name
2-[3-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.1476 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15488 199.7
[M+Na]+ 467.13682 206.8
[M-H]- 443.14032 208.0
[M+NH4]+ 462.18142 210.0
[M+K]+ 483.11076 198.7
[M+H-H2O]+ 427.14486 190.5
[M+HCOO]- 489.14580 207.8
[M+CH3COO]- 503.16145 207.9
[M+Na-2H]- 465.12227 197.4
[M]+ 444.14705 205.6
[M]- 444.14815 205.6
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.