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

9
Patents

216.02048 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02776 142.9
[M+Na]+ 239.00970 148.5
[M-H]- 215.01320 144.9
[M+NH4]+ 234.05430 161.0
[M+K]+ 254.98364 142.4
[M+H-H2O]+ 199.01774 141.6
[M+HCOO]- 261.01868 161.8
[M+CH3COO]- 275.03433 177.5
[M+Na-2H]- 236.99515 144.4
[M]+ 216.01993 140.6
[M]- 216.02103 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