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

771
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 124.6
[M+Na]+ 166.00456 136.1
[M-H]- 142.00806 122.7
[M+NH4]+ 161.04916 141.8
[M+K]+ 181.97850 131.2
[M+H-H2O]+ 126.01260 118.6
[M+HCOO]- 188.01354 139.1
[M+CH3COO]- 202.02919 165.9
[M+Na-2H]- 163.99001 129.2
[M]+ 143.01479 123.3
[M]- 143.01589 123.3
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