CID 475121

1,1-dioxo-6-(prop-2-ynoxymethyl)-1,2,6-thiadiazin-3-one

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
C#CCOCN1C=CC(=O)NS1(=O)=O
InChI
InChI=1S/C7H8N2O4S/c1-2-5-13-6-9-4-3-7(10)8-14(9,11)12/h1,3-4H,5-6H2,(H,8,10)
InChIKey
VDHXMPVQQRIEQL-UHFFFAOYSA-N
Compound name
1,1-dioxo-6-(prop-2-ynoxymethyl)-1,2,6-thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.02048 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 142.0
[M+Na]+ 239.009698 153.1
[M-H]- 215.013204 141.1
[M+NH4]+ 234.054303 157.7
[M+K]+ 254.983638 149.7
[M+H-H2O]+ 199.017740 130.4
[M+HCOO]- 261.018681 151.4
[M+CH3COO]- 275.034331 187.1
[M+Na-2H]- 236.995146 145.0
[M]+ 216.01993142 138.4
[M]- 216.02102858 138.4
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.