CID 475120

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

Structural Information

Molecular Formula
C12H14N2O5S
SMILES
CC1=CC(=O)N(S(=O)(=O)N1COCC#C)COCC#C
InChI
InChI=1S/C12H14N2O5S/c1-4-6-18-9-13-11(3)8-12(15)14(20(13,16)17)10-19-7-5-2/h1-2,8H,6-7,9-10H2,3H3
InChIKey
XAOWBTKIUGUWJH-UHFFFAOYSA-N
Compound name
5-methyl-1,1-dioxo-2,6-bis(prop-2-ynoxymethyl)-1,2,6-thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06235 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.069626 163.1
[M+Na]+ 321.051568 173.8
[M-H]- 297.055074 164.3
[M+NH4]+ 316.096173 173.1
[M+K]+ 337.025508 170.7
[M+H-H2O]+ 281.059610 148.8
[M+HCOO]- 343.060551 166.9
[M+CH3COO]- 357.076201 219.6
[M+Na-2H]- 319.037016 162.2
[M]+ 298.06180142 159.3
[M]- 298.06289858 159.3
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.