CID 45050876

40519-70-8

Structural Information

Molecular Formula
C11H13N3O6S
SMILES
CCOC(=O)C(=CNC1=NC=C(S1)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C11H13N3O6S/c1-3-19-9(15)7(10(16)20-4-2)5-12-11-13-6-8(21-11)14(17)18/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKey
BFPZGJIUGZVXRJ-UHFFFAOYSA-N
Compound name
diethyl 2-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05252 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05980 169.2
[M+Na]+ 338.04174 173.3
[M-H]- 314.04524 171.4
[M+NH4]+ 333.08634 182.7
[M+K]+ 354.01568 167.9
[M+H-H2O]+ 298.04978 166.1
[M+HCOO]- 360.05072 187.5
[M+CH3COO]- 374.06637 196.4
[M+Na-2H]- 336.02719 170.2
[M]+ 315.05197 171.9
[M]- 315.05307 171.9
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.