CID 451508

124959-57-5

Structural Information

Molecular Formula
C16H17N3O2S2
SMILES
C1=CSC(=C1)C2=CC(=NC(=N2)N(CCO)CCO)C3=CC=CS3
InChI
InChI=1S/C16H17N3O2S2/c20-7-5-19(6-8-21)16-17-12(14-3-1-9-22-14)11-13(18-16)15-4-2-10-23-15/h1-4,9-11,20-21H,5-8H2
InChIKey
ZXDYZFBIVDQOLE-UHFFFAOYSA-N
Compound name
2-[(4,6-dithiophen-2-ylpyrimidin-2-yl)-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.07623 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08351 175.4
[M+Na]+ 370.06545 184.9
[M-H]- 346.06895 182.8
[M+NH4]+ 365.11005 189.9
[M+K]+ 386.03939 179.1
[M+H-H2O]+ 330.07349 168.4
[M+HCOO]- 392.07443 190.1
[M+CH3COO]- 406.09008 186.5
[M+Na-2H]- 368.05090 174.2
[M]+ 347.07568 181.1
[M]- 347.07678 181.1
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.