CID 3032845

28139-02-8

Structural Information

Molecular Formula
C6H6N4OS
SMILES
CN1C2=C(C(=O)NC1=S)NC=N2
InChI
InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
ULLBFNHCWKVCBA-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.02623 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03351 134.4
[M+Na]+ 205.01545 148.9
[M-H]- 181.01895 133.0
[M+NH4]+ 200.06005 152.1
[M+K]+ 220.98939 142.8
[M+H-H2O]+ 165.02349 128.5
[M+HCOO]- 227.02443 149.4
[M+CH3COO]- 241.04008 147.7
[M+Na-2H]- 203.00090 138.8
[M]+ 182.02568 136.3
[M]- 182.02678 136.3
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