CID 328545

75621-68-0

Structural Information

Molecular Formula
C6H7N3O4S
SMILES
COC(=O)CSC1=NNC(=O)NC1=O
InChI
InChI=1S/C6H7N3O4S/c1-13-3(10)2-14-5-4(11)7-6(12)9-8-5/h2H2,1H3,(H2,7,9,11,12)
InChIKey
VRFCSDSVVDDINV-UHFFFAOYSA-N
Compound name
methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.01573 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.023006 141.5
[M+Na]+ 240.004948 151.5
[M-H]- 216.008454 139.3
[M+NH4]+ 235.049553 155.3
[M+K]+ 255.978888 147.5
[M+H-H2O]+ 200.012990 134.6
[M+HCOO]- 262.013931 155.2
[M+CH3COO]- 276.029581 177.8
[M+Na-2H]- 237.990396 144.4
[M]+ 217.01518142 143.8
[M]- 217.01627858 143.8
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

No patent data available for this compound.