CID 3057296

74019-45-7

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
CCC1C(SC(=O)NC1=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O4S/c1-2-7-10(19-12(16)13-11(7)15)8-5-3-4-6-9(8)14(17)18/h3-7,10H,2H2,1H3,(H,13,15,16)
InChIKey
DVYGMWQKBXVHQG-UHFFFAOYSA-N
Compound name
5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0518 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.05908 159.0
[M+Na]+ 303.04102 165.0
[M-H]- 279.04452 163.0
[M+NH4]+ 298.08562 172.4
[M+K]+ 319.01496 156.2
[M+H-H2O]+ 263.04906 156.1
[M+HCOO]- 325.05000 173.5
[M+CH3COO]- 339.06565 189.1
[M+Na-2H]- 301.02647 161.1
[M]+ 280.05125 155.2
[M]- 280.05235 155.2
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.