CID 54595133

4-fluoro-3-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H5FO2S
SMILES
C1=CC(=C(C=C1C(=O)O)S)F
InChI
InChI=1S/C7H5FO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,(H,9,10)
InChIKey
ZYMLNDHWRTUUHP-UHFFFAOYSA-N
Compound name
4-fluoro-3-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

171.99944 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.00672 128.5
[M+Na]+ 194.98866 138.2
[M-H]- 170.99216 130.5
[M+NH4]+ 190.03326 149.0
[M+K]+ 210.96260 135.3
[M+H-H2O]+ 154.99670 122.8
[M+HCOO]- 216.99764 145.4
[M+CH3COO]- 231.01329 175.5
[M+Na-2H]- 192.97411 130.9
[M]+ 171.99889 129.2
[M]- 171.99999 129.2
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