CID 3009795

2-[(5-amino-4-cyano-1,1-dioxo-1,2,6-thiadiazin-2-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C9H12N4O5S
SMILES
CC(=O)OCCOCN1C=C(C(=NS1(=O)=O)N)C#N
InChI
InChI=1S/C9H12N4O5S/c1-7(14)18-3-2-17-6-13-5-8(4-10)9(11)12-19(13,15)16/h5H,2-3,6H2,1H3,(H2,11,12)
InChIKey
HRKPUSIQMLQRCP-UHFFFAOYSA-N
Compound name
2-[(5-amino-4-cyano-1,1-dioxo-1,2,6-thiadiazin-2-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.05283 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06011 158.0
[M+Na]+ 311.04205 167.9
[M-H]- 287.04555 158.7
[M+NH4]+ 306.08665 171.2
[M+K]+ 327.01599 166.6
[M+H-H2O]+ 271.05009 144.7
[M+HCOO]- 333.05103 170.7
[M+CH3COO]- 347.06668 208.4
[M+Na-2H]- 309.02750 160.3
[M]+ 288.05228 157.8
[M]- 288.05338 157.8
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.