CID 451509

129224-76-6

Structural Information

Molecular Formula
C22H23N3O3S2
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=NC(=NC(=C3)C4=CC=CS4)OCCN(CCO)CCO
InChI
InChI=1S/C22H23N3O3S2/c26-10-7-25(8-11-27)9-12-28-22-23-17(20-6-3-13-29-20)15-18(24-22)21-14-16-4-1-2-5-19(16)30-21/h1-6,13-15,26-27H,7-12H2
InChIKey
HZIDKNKCPUXWTD-UHFFFAOYSA-N
Compound name
2-[2-[4-(1-benzothiophen-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]oxyethyl-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.11807 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12535 198.5
[M+Na]+ 464.10729 207.0
[M-H]- 440.11079 206.1
[M+NH4]+ 459.15189 210.0
[M+K]+ 480.08123 200.6
[M+H-H2O]+ 424.11533 191.5
[M+HCOO]- 486.11627 211.4
[M+CH3COO]- 500.13192 207.7
[M+Na-2H]- 462.09274 197.9
[M]+ 441.11752 206.9
[M]- 441.11862 206.9
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.