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]+ 202.01686 141.0
[M+Na]+ 223.99880 148.7
[M-H]- 200.00230 145.9
[M+NH4]+ 219.04340 160.3
[M+K]+ 239.97274 144.4
[M+H-H2O]+ 184.00684 140.2
[M+HCOO]- 246.00778 161.4
[M+CH3COO]- 260.02343 174.8
[M+Na-2H]- 221.98425 145.1
[M]+ 201.00903 143.5
[M]- 201.01013 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.