CID 5139555

2-mercapto-4,6,7-trihydroxypteridine

Structural Information

Molecular Formula
C6H4N4O3S
SMILES
C12=C(NC(=O)C(=O)N1)NC(=S)NC2=O
InChI
InChI=1S/C6H4N4O3S/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)
InChIKey
UEZBHKPTGCRMIA-UHFFFAOYSA-N
Compound name
2-sulfanylidene-5,8-dihydro-1H-pteridine-4,6,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.00041 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.00769 141.3
[M+Na]+ 234.98963 154.5
[M-H]- 210.99313 136.8
[M+NH4]+ 230.03423 154.1
[M+K]+ 250.96357 146.1
[M+H-H2O]+ 194.99767 135.4
[M+HCOO]- 256.99861 151.5
[M+CH3COO]- 271.01426 152.2
[M+Na-2H]- 232.97508 146.2
[M]+ 211.99986 139.0
[M]- 212.00096 139.0
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.