CID 3088662

Chlorofluoronitroethanethioic acid s-butyl ester

Structural Information

Molecular Formula
C6H9ClFNO3S
SMILES
CCC(C)OC(=S)C([N+](=O)[O-])(F)Cl
InChI
InChI=1S/C6H9ClFNO3S/c1-3-4(2)12-5(13)6(7,8)9(10)11/h4H,3H2,1-2H3
InChIKey
NQFFDWLAAGDWHU-UHFFFAOYSA-N
Compound name
O-butan-2-yl 2-chloro-2-fluoro-2-nitroethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00485 142.0
[M+Na]+ 251.98679 148.5
[M-H]- 227.99029 141.2
[M+NH4]+ 247.03139 160.4
[M+K]+ 267.96073 142.2
[M+H-H2O]+ 211.99483 142.4
[M+HCOO]- 273.99577 153.0
[M+CH3COO]- 288.01142 180.7
[M+Na-2H]- 249.97224 144.7
[M]+ 228.99702 143.2
[M]- 228.99812 143.2
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.