CID 135398660

Pterin

Structural Information

Molecular Formula
C6H5N5O
SMILES
C1=CN=C2C(=N1)C(=O)NC(=N2)N
InChI
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
InChIKey
HNXQXTQTPAJEJL-UHFFFAOYSA-N
Compound name
2-amino-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

409
References

7159
Patents

163.04941 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05669 132.2
[M+Na]+ 186.03863 143.5
[M-H]- 162.04213 130.4
[M+NH4]+ 181.08323 147.6
[M+K]+ 202.01257 139.0
[M+H-H2O]+ 146.04667 124.0
[M+HCOO]- 208.04761 151.6
[M+CH3COO]- 222.06326 144.6
[M+Na-2H]- 184.02408 142.8
[M]+ 163.04886 129.9
[M]- 163.04996 129.9
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