CID 49767927

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

Structural Information

Molecular Formula
C18H15N3OS2
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=NC(=NC(=C3)C4=CC=CS4)NCCO
InChI
InChI=1S/C18H15N3OS2/c22-8-7-19-18-20-13(16-6-3-9-23-16)11-14(21-18)17-10-12-4-1-2-5-15(12)24-17/h1-6,9-11,22H,7-8H2,(H,19,20,21)
InChIKey
IDKLJNVDTIHVEK-UHFFFAOYSA-N
Compound name
2-[[4-(1-benzothiophen-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.06564 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07292 175.7
[M+Na]+ 376.05486 187.7
[M-H]- 352.05836 184.2
[M+NH4]+ 371.09946 191.5
[M+K]+ 392.02880 180.0
[M+H-H2O]+ 336.06290 169.6
[M+HCOO]- 398.06384 190.8
[M+CH3COO]- 412.07949 187.4
[M+Na-2H]- 374.04031 177.0
[M]+ 353.06509 181.0
[M]- 353.06619 181.0
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.