CID 68757139

2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C8H6FNO4S
SMILES
C1=CC(=C(C(=C1)F)SCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey
ONSYTFOJBCXYCB-UHFFFAOYSA-N
Compound name
2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.00015 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00743 141.9
[M+Na]+ 253.98937 149.2
[M-H]- 229.99287 143.3
[M+NH4]+ 249.03397 158.6
[M+K]+ 269.96331 142.1
[M+H-H2O]+ 213.99741 139.7
[M+HCOO]- 275.99835 159.4
[M+CH3COO]- 290.01400 179.5
[M+Na-2H]- 251.97482 145.2
[M]+ 230.99960 141.1
[M]- 231.00070 141.1
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

patents stripe