CID 5279961

6-amino-1-(2-hydroxyethoxymethyl)thiopyrano[3,4-d]imidazol-4-one

Structural Information

Molecular Formula
C9H11N3O3S
SMILES
C1=C(SC(=O)C2=C1N(C=N2)COCCO)N
InChI
InChI=1S/C9H11N3O3S/c10-7-3-6-8(9(14)16-7)11-4-12(6)5-15-2-1-13/h3-4,13H,1-2,5,10H2
InChIKey
XSPWBGYPUNTSLS-UHFFFAOYSA-N
Compound name
6-amino-1-(2-hydroxyethoxymethyl)thiopyrano[3,4-d]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05211 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05939 147.5
[M+Na]+ 264.04133 159.0
[M-H]- 240.04483 149.0
[M+NH4]+ 259.08593 165.3
[M+K]+ 280.01527 154.8
[M+H-H2O]+ 224.04937 141.1
[M+HCOO]- 286.05031 166.1
[M+CH3COO]- 300.06596 188.3
[M+Na-2H]- 262.02678 151.4
[M]+ 241.05156 153.0
[M]- 241.05266 153.0
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.