CID 6713840

Ns00020852

Structural Information

Molecular Formula
C5H6N4S
SMILES
C1NC2=C(C(=S)N1)NC=N2
InChI
InChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1,8H,2H2,(H,6,7)(H,9,10)
InChIKey
YRFFJFKPYCRKMP-UHFFFAOYSA-N
Compound name
1,2,3,7-tetrahydropurine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

154.03131 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.038586 130.3
[M+Na]+ 177.020528 139.8
[M-H]- 153.024034 125.7
[M+NH4]+ 172.065133 147.6
[M+K]+ 192.994468 134.3
[M+H-H2O]+ 137.028570 124.1
[M+HCOO]- 199.029511 139.6
[M+CH3COO]- 213.045161 141.2
[M+Na-2H]- 175.005976 133.3
[M]+ 154.03076142 124.4
[M]- 154.03185858 124.4
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

patents stripe