CID 475126

5-amino-1,1-dioxo-2-(prop-2-ynoxymethyl)-1,2,6-thiadiazine-4-carbonitrile

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
C#CCOCN1C=C(C(=NS1(=O)=O)N)C#N
InChI
InChI=1S/C8H8N4O3S/c1-2-3-15-6-12-5-7(4-9)8(10)11-16(12,13)14/h1,5H,3,6H2,(H2,10,11)
InChIKey
CNOHMUXTKWYHNA-UHFFFAOYSA-N
Compound name
5-amino-1,1-dioxo-2-(prop-2-ynoxymethyl)-1,2,6-thiadiazine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.03171 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 158.7
[M+Na]+ 263.02093 169.3
[M-H]- 239.02443 160.0
[M+NH4]+ 258.06553 169.7
[M+K]+ 278.99487 166.8
[M+H-H2O]+ 223.02897 143.6
[M+HCOO]- 285.02991 165.0
[M+CH3COO]- 299.04556 216.4
[M+Na-2H]- 261.00638 159.2
[M]+ 240.03116 152.2
[M]- 240.03226 152.2
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.