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]+ 218.02301 141.5
[M+Na]+ 240.00495 151.5
[M-H]- 216.00845 139.3
[M+NH4]+ 235.04955 155.3
[M+K]+ 255.97889 147.5
[M+H-H2O]+ 200.01299 134.6
[M+HCOO]- 262.01393 155.2
[M+CH3COO]- 276.02958 177.8
[M+Na-2H]- 237.99040 144.4
[M]+ 217.01518 143.8
[M]- 217.01628 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.