CID 451507

124959-48-4

Structural Information

Molecular Formula
C18H21N3O3S2
SMILES
C1=CSC(=C1)C2=CC(=NC(=N2)OCCN(CCO)CCO)C3=CC=CS3
InChI
InChI=1S/C18H21N3O3S2/c22-8-5-21(6-9-23)7-10-24-18-19-14(16-3-1-11-25-16)13-15(20-18)17-4-2-12-26-17/h1-4,11-13,22-23H,5-10H2
InChIKey
KNOSZXOTJYHVKE-UHFFFAOYSA-N
Compound name
2-[2-(4,6-dithiophen-2-ylpyrimidin-2-yl)oxyethyl-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.10245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10973 186.3
[M+Na]+ 414.09167 194.4
[M-H]- 390.09517 193.2
[M+NH4]+ 409.13627 198.8
[M+K]+ 430.06561 188.8
[M+H-H2O]+ 374.09971 178.8
[M+HCOO]- 436.10065 200.5
[M+CH3COO]- 450.11630 196.3
[M+Na-2H]- 412.07712 184.6
[M]+ 391.10190 193.8
[M]- 391.10300 193.8
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.