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]+ 217.02776 142.0
[M+Na]+ 239.00970 153.1
[M-H]- 215.01320 141.1
[M+NH4]+ 234.05430 157.7
[M+K]+ 254.98364 149.7
[M+H-H2O]+ 199.01774 130.4
[M+HCOO]- 261.01868 151.4
[M+CH3COO]- 275.03433 187.1
[M+Na-2H]- 236.99515 145.0
[M]+ 216.01993 138.4
[M]- 216.02103 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.