CID 121520

Ethanethioic acid, chlorofluoronitro-, s-ethyl ester

Structural Information

Molecular Formula
C4H5ClFNO3S
SMILES
CCSC(=O)C([N+](=O)[O-])(F)Cl
InChI
InChI=1S/C4H5ClFNO3S/c1-2-11-3(8)4(5,6)7(9)10/h2H2,1H3
InChIKey
VTJURGVSTCFTGO-UHFFFAOYSA-N
Compound name
S-ethyl 2-chloro-2-fluoro-2-nitroethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.96626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.97354 133.7
[M+Na]+ 223.95548 141.3
[M-H]- 199.95898 133.2
[M+NH4]+ 219.00008 153.2
[M+K]+ 239.92942 135.0
[M+H-H2O]+ 183.96352 134.3
[M+HCOO]- 245.96446 146.3
[M+CH3COO]- 259.98011 174.0
[M+Na-2H]- 221.94093 138.3
[M]+ 200.96571 134.7
[M]- 200.96681 134.7
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.