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]+ 232.007426 141.9
[M+Na]+ 253.989368 149.2
[M-H]- 229.992874 143.3
[M+NH4]+ 249.033973 158.6
[M+K]+ 269.963308 142.1
[M+H-H2O]+ 213.997410 139.7
[M+HCOO]- 275.998351 159.4
[M+CH3COO]- 290.014001 179.5
[M+Na-2H]- 251.974816 145.2
[M]+ 230.99960142 141.1
[M]- 231.00069858 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