CID 122149795

Methyl 2-[(2-nitrothiophen-3-yl)amino]acetate

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
COC(=O)CNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4S/c1-13-6(10)4-8-5-2-3-14-7(5)9(11)12/h2-3,8H,4H2,1H3
InChIKey
OVRVXEXNNDOHJT-UHFFFAOYSA-N
Compound name
methyl 2-[(2-nitrothiophen-3-yl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 143.4
[M+Na]+ 239.009698 149.9
[M-H]- 215.013204 147.4
[M+NH4]+ 234.054303 162.7
[M+K]+ 254.983638 144.5
[M+H-H2O]+ 199.017740 141.8
[M+HCOO]- 261.018681 165.4
[M+CH3COO]- 275.034331 179.4
[M+Na-2H]- 236.995146 147.3
[M]+ 216.01993142 144.5
[M]- 216.02102858 144.5
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.