CID 3011680

Chembl375857

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
CC(=O)OCCOCN1C=NC2=C1NC(=NC2=S)N
InChI
InChI=1S/C10H13N5O3S/c1-6(16)18-3-2-17-5-15-4-12-7-8(15)13-10(11)14-9(7)19/h4H,2-3,5H2,1H3,(H3,11,13,14,19)
InChIKey
FQTWPURKYFCBSP-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.0739 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 160.5
[M+Na]+ 306.06312 171.6
[M-H]- 282.06662 159.4
[M+NH4]+ 301.10772 173.8
[M+K]+ 322.03706 166.8
[M+H-H2O]+ 266.07116 153.0
[M+HCOO]- 328.07210 175.4
[M+CH3COO]- 342.08775 196.6
[M+Na-2H]- 304.04857 162.7
[M]+ 283.07335 165.9
[M]- 283.07445 165.9
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.