CID 155389778

2-amino-3-(5-nitrothiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
C1=C(SC=C1CC(C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4S/c8-5(7(10)11)1-4-2-6(9(12)13)14-3-4/h2-3,5H,1,8H2,(H,10,11)
InChIKey
OEIOUPGEFKUMJK-UHFFFAOYSA-N
Compound name
2-amino-3-(5-nitrothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

216.02048 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 142.9
[M+Na]+ 239.009698 148.5
[M-H]- 215.013204 144.9
[M+NH4]+ 234.054303 161.0
[M+K]+ 254.983638 142.4
[M+H-H2O]+ 199.017740 141.6
[M+HCOO]- 261.018681 161.8
[M+CH3COO]- 275.034331 177.5
[M+Na-2H]- 236.995146 144.4
[M]+ 216.01993142 140.6
[M]- 216.02102858 140.6
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

patents stripe