CID 135439512

2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethyl sulfamate

Structural Information

Molecular Formula
C8H12N6O5S
SMILES
C1=NC2=C(N1COCCOS(=O)(=O)N)N=C(NC2=O)N
InChI
InChI=1S/C8H12N6O5S/c9-8-12-6-5(7(15)13-8)11-3-14(6)4-18-1-2-19-20(10,16)17/h3H,1-2,4H2,(H2,10,16,17)(H3,9,12,13,15)
InChIKey
XUTINXWCYNVZSF-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.059 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06628 161.9
[M+Na]+ 327.04822 172.9
[M-H]- 303.05172 160.7
[M+NH4]+ 322.09282 173.4
[M+K]+ 343.02216 168.7
[M+H-H2O]+ 287.05626 154.6
[M+HCOO]- 349.05720 177.7
[M+CH3COO]- 363.07285 199.7
[M+Na-2H]- 325.03367 167.5
[M]+ 304.05845 166.8
[M]- 304.05955 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.