CID 5165698

8-mercaptoxanthine

Structural Information

Molecular Formula
C5H4N4O2S
SMILES
C12=C(NC(=O)NC1=O)NC(=S)N2
InChI
InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)
InChIKey
KFQXXACDWBTCDT-UHFFFAOYSA-N
Compound name
8-sulfanylidene-7,9-dihydro-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

138
Patents

184.0055 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01278 134.3
[M+Na]+ 206.99472 148.2
[M-H]- 182.99822 130.3
[M+NH4]+ 202.03932 150.2
[M+K]+ 222.96866 140.6
[M+H-H2O]+ 167.00276 128.9
[M+HCOO]- 229.00370 146.9
[M+CH3COO]- 243.01935 146.4
[M+Na-2H]- 204.98017 138.3
[M]+ 184.00495 132.9
[M]- 184.00605 132.9
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.