CID 2737608

42783-04-0

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
CCOC(=O)C1=C(SC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C7H8N2O4S/c1-2-13-7(10)4-3-5(9(11)12)14-6(4)8/h3H,2,8H2,1H3
InChIKey
UXDKVBJDZDRIKL-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-nitrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

102
Patents

216.02048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 143.0
[M+Na]+ 239.009698 150.3
[M-H]- 215.013204 146.8
[M+NH4]+ 234.054303 162.4
[M+K]+ 254.983638 144.6
[M+H-H2O]+ 199.017740 141.7
[M+HCOO]- 261.018681 164.4
[M+CH3COO]- 275.034331 179.8
[M+Na-2H]- 236.995146 145.4
[M]+ 216.01993142 143.5
[M]- 216.02102858 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe