CID 4962499

4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H9FO3S
SMILES
COCC1=C(SC2=CC=CC(=C21)F)C(=O)O
InChI
InChI=1S/C11H9FO3S/c1-15-5-6-9-7(12)3-2-4-8(9)16-10(6)11(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
CDOZCHNGLKPZLS-UHFFFAOYSA-N
Compound name
4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02565 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03293 146.8
[M+Na]+ 263.01487 158.1
[M-H]- 239.01837 150.2
[M+NH4]+ 258.05947 167.9
[M+K]+ 278.98881 154.3
[M+H-H2O]+ 223.02291 141.3
[M+HCOO]- 285.02385 164.9
[M+CH3COO]- 299.03950 187.9
[M+Na-2H]- 261.00032 148.7
[M]+ 240.02510 152.2
[M]- 240.02620 152.2
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

No patent data available for this compound.