CID 475119

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

Structural Information

Molecular Formula
C11H12N2O5S
SMILES
C#CCOCN1C=CC(=O)N(S1(=O)=O)COCC#C
InChI
InChI=1S/C11H12N2O5S/c1-3-7-17-9-12-6-5-11(14)13(19(12,15)16)10-18-8-4-2/h1-2,5-6H,7-10H2
InChIKey
WIBGFEGSBOIRLH-UHFFFAOYSA-N
Compound name
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

284.0467 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05398 161.4
[M+Na]+ 307.03592 172.0
[M-H]- 283.03942 162.4
[M+NH4]+ 302.08052 171.7
[M+K]+ 323.00986 168.9
[M+H-H2O]+ 267.04396 147.0
[M+HCOO]- 329.04490 165.4
[M+CH3COO]- 343.06055 216.9
[M+Na-2H]- 305.02137 161.2
[M]+ 284.04615 157.1
[M]- 284.04725 157.1
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.