CID 2366465

15986-32-0

Structural Information

Molecular Formula
C5H4N4OS2
SMILES
C12=C(NC(=S)N1)NC(=S)NC2=O
InChI
InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey
NDSUZZIWNBVBKW-UHFFFAOYSA-N
Compound name
2,8-bis(sulfanylidene)-7,9-dihydro-3H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

63
Patents

199.98265 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.98993 135.2
[M+Na]+ 222.97187 149.7
[M-H]- 198.97537 131.1
[M+NH4]+ 218.01647 151.1
[M+K]+ 238.94581 140.3
[M+H-H2O]+ 182.97991 131.1
[M+HCOO]- 244.98085 142.4
[M+CH3COO]- 258.99650 146.8
[M+Na-2H]- 220.95732 137.1
[M]+ 199.98210 133.6
[M]- 199.98320 133.6
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