CID 166

1-(2-amino-4-oxo-4a,5,6,7,8,8a-hexahydro-3h-pteridin-6-yl)propane-1,2-dione

Structural Information

Molecular Formula
C9H13N5O3
SMILES
CC(=O)C(=O)C1CNC2C(N1)C(=O)NC(=N2)N
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4-5,7,11-12H,2H2,1H3,(H3,10,13,14,17)
InChIKey
UTKFFKGIGIRCRY-UHFFFAOYSA-N
Compound name
1-(2-amino-4-oxo-4a,5,6,7,8,8a-hexahydro-3H-pteridin-6-yl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

239.10184 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 156.0
[M+Na]+ 262.09106 161.7
[M-H]- 238.09456 150.2
[M+NH4]+ 257.13566 166.3
[M+K]+ 278.06500 157.1
[M+H-H2O]+ 222.09910 148.2
[M+HCOO]- 284.10004 164.4
[M+CH3COO]- 298.11569 188.6
[M+Na-2H]- 260.07651 157.1
[M]+ 239.10129 146.2
[M]- 239.10239 146.2
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.