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]+ 201.973536 133.7
[M+Na]+ 223.955478 141.3
[M-H]- 199.958984 133.2
[M+NH4]+ 219.000083 153.2
[M+K]+ 239.929418 135.0
[M+H-H2O]+ 183.963520 134.3
[M+HCOO]- 245.964461 146.3
[M+CH3COO]- 259.980111 174.0
[M+Na-2H]- 221.940926 138.3
[M]+ 200.96571142 134.7
[M]- 200.96680858 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.