CID 70382959

Methyl 5-fluoro-2-sulfanylbenzoate

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

47
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 132.7
[M+Na]+ 209.00430 142.5
[M-H]- 185.00780 136.1
[M+NH4]+ 204.04890 153.5
[M+K]+ 224.97824 140.4
[M+H-H2O]+ 169.01234 126.6
[M+HCOO]- 231.01328 150.9
[M+CH3COO]- 245.02893 180.4
[M+Na-2H]- 206.98975 135.1
[M]+ 186.01453 135.6
[M]- 186.01563 135.6
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