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]+ 299.06963 163.1
[M+Na]+ 321.05157 173.8
[M-H]- 297.05507 164.3
[M+NH4]+ 316.09617 173.1
[M+K]+ 337.02551 170.7
[M+H-H2O]+ 281.05961 148.8
[M+HCOO]- 343.06055 166.9
[M+CH3COO]- 357.07620 219.6
[M+Na-2H]- 319.03702 162.2
[M]+ 298.06180 159.3
[M]- 298.06290 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.