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]+ 201.038006 137.3
[M+Na]+ 223.019948 146.7
[M-H]- 199.023454 140.5
[M+NH4]+ 218.064553 157.6
[M+K]+ 238.993888 144.3
[M+H-H2O]+ 183.027990 131.0
[M+HCOO]- 245.028931 155.2
[M+CH3COO]- 259.044581 183.4
[M+Na-2H]- 221.005396 139.2
[M]+ 200.03018142 140.6
[M]- 200.03127858 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.