CID 16227624

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

Structural Information

Molecular Formula
C16H11FO3S
SMILES
C1=CC=C(C=C1)OCC2=C(SC3=CC=CC(=C32)F)C(=O)O
InChI
InChI=1S/C16H11FO3S/c17-12-7-4-8-13-14(12)11(15(21-13)16(18)19)9-20-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)
InChIKey
DEPBHAFMNBOKGD-UHFFFAOYSA-N
Compound name
4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0413 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.048576 164.7
[M+Na]+ 325.030518 175.3
[M-H]- 301.034024 171.0
[M+NH4]+ 320.075123 182.8
[M+K]+ 341.004458 169.9
[M+H-H2O]+ 285.038560 157.7
[M+HCOO]- 347.039501 182.8
[M+CH3COO]- 361.055151 177.3
[M+Na-2H]- 323.015966 166.4
[M]+ 302.04075142 169.4
[M]- 302.04184858 169.4
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.