CID 49767926

2-[[4-(benzothiophen-2-yl)-6-(2-thienyl)pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

Structural Information

Molecular Formula
C20H19N3O2S2
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=NC(=NC(=C3)C4=CC=CS4)N(CCO)CCO
InChI
InChI=1S/C20H19N3O2S2/c24-9-7-23(8-10-25)20-21-15(18-6-3-11-26-18)13-16(22-20)19-12-14-4-1-2-5-17(14)27-19/h1-6,11-13,24-25H,7-10H2
InChIKey
OQUAQGHBNHOAET-UHFFFAOYSA-N
Compound name
2-[[4-(1-benzothiophen-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.09186 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09914 187.7
[M+Na]+ 420.08108 197.7
[M-H]- 396.08458 195.9
[M+NH4]+ 415.12568 201.3
[M+K]+ 436.05502 190.9
[M+H-H2O]+ 380.08912 181.2
[M+HCOO]- 442.09006 201.2
[M+CH3COO]- 456.10571 198.1
[M+Na-2H]- 418.06653 187.6
[M]+ 397.09131 194.4
[M]- 397.09241 194.4
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.