CID 121553785

Ethyl 3-fluoro-4-sulfanylbenzoate

Structural Information

Molecular Formula
C9H9FO2S
SMILES
CCOC(=O)C1=CC(=C(C=C1)S)F
InChI
InChI=1S/C9H9FO2S/c1-2-12-9(11)6-3-4-8(13)7(10)5-6/h3-5,13H,2H2,1H3
InChIKey
QTKPKUANKVEZJY-UHFFFAOYSA-N
Compound name
ethyl 3-fluoro-4-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.03073 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03801 137.3
[M+Na]+ 223.01995 146.7
[M-H]- 199.02345 140.5
[M+NH4]+ 218.06455 157.6
[M+K]+ 238.99389 144.3
[M+H-H2O]+ 183.02799 131.0
[M+HCOO]- 245.02893 155.2
[M+CH3COO]- 259.04458 183.4
[M+Na-2H]- 221.00540 139.2
[M]+ 200.03018 140.6
[M]- 200.03128 140.6
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

No patent data available for this compound.