CID 1263666

6-aza-2-thiothymine

Structural Information

Molecular Formula
C4H5N3OS
SMILES
CC1=NNC(=S)NC1=O
InChI
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey
NKOPQOSBROLOFP-UHFFFAOYSA-N
Compound name
6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

683
Patents

143.01534 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.02262 126.7
[M+Na]+ 166.00456 139.6
[M+NH4]+ 161.04916 133.6
[M+K]+ 181.97850 132.5
[M-H]- 142.00806 125.9
[M+Na-2H]- 163.99001 131.7
[M]+ 143.01479 128.5
[M]- 143.01589 128.5
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