CID 70382959

Methyl 5-fluoro-2-mercaptobenzoate

Structural Information

Molecular Formula
C8H7FO2S
SMILES
COC(=O)C1=C(C=CC(=C1)F)S
InChI
InChI=1S/C8H7FO2S/c1-11-8(10)6-4-5(9)2-3-7(6)12/h2-4,12H,1H3
InChIKey
LURYYKGKBIBXOY-UHFFFAOYSA-N
Compound name
methyl 5-fluoro-2-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

186.01508 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02236 136.9
[M+Na]+ 209.00430 148.9
[M+NH4]+ 204.04890 145.2
[M+K]+ 224.97824 141.2
[M-H]- 185.00780 137.6
[M+Na-2H]- 206.98975 142.3
[M]+ 186.01453 139.2
[M]- 186.01563 139.2
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

patents stripe