CID 229804

S-ethyl 5-nitrofuran-2-carbothioate

Structural Information

Molecular Formula
C7H7NO4S
SMILES
CCSC(=O)C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4S/c1-2-13-7(9)5-3-4-6(12-5)8(10)11/h3-4H,2H2,1H3
InChIKey
BIKPMVNWCZMWOB-UHFFFAOYSA-N
Compound name
S-ethyl 5-nitrofuran-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.00958 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 141.0
[M+Na]+ 223.998798 148.7
[M-H]- 200.002304 145.9
[M+NH4]+ 219.043403 160.3
[M+K]+ 239.972738 144.4
[M+H-H2O]+ 184.006840 140.2
[M+HCOO]- 246.007781 161.4
[M+CH3COO]- 260.023431 174.8
[M+Na-2H]- 221.984246 145.1
[M]+ 201.00903142 143.5
[M]- 201.01012858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.