CID 70269

6-azathymine

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CC1=NNC(=O)NC1=O
InChI
InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey
XZWMZFQOHTWGQE-UHFFFAOYSA-N
Compound name
6-methyl-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

1875
Patents

127.03818 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.045456 121.5
[M+Na]+ 150.027398 132.7
[M-H]- 126.030904 119.4
[M+NH4]+ 145.072003 138.6
[M+K]+ 166.001338 129.4
[M+H-H2O]+ 110.035440 115.0
[M+HCOO]- 172.036381 141.5
[M+CH3COO]- 186.052031 164.1
[M+Na-2H]- 148.012846 129.8
[M]+ 127.03763142 119.6
[M]- 127.03872858 119.6
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