CID 135398700

Isoxanthopterin

Structural Information

Molecular Formula
C6H5N5O2
SMILES
C1=NC2=C(NC1=O)N=C(NC2=O)N
InChI
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
InChIKey
GLKCOBIIZKYKFN-UHFFFAOYSA-N
Compound name
2-amino-3,8-dihydropteridine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

69
References

339
Patents

179.04433 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.05161 133.9
[M+Na]+ 202.03355 147.0
[M+NH4]+ 197.07815 139.4
[M+K]+ 218.00749 142.9
[M-H]- 178.03705 132.8
[M+Na-2H]- 200.01900 139.1
[M]+ 179.04378 135.0
[M]- 179.04488 135.0
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

patents stripe