CID 2063873

2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C16H14FNO3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C(=O)O
InChI
InChI=1S/C16H14FNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)
InChIKey
BEBKZRVTISOKIU-UHFFFAOYSA-N
Compound name
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06784 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07512 170.0
[M+Na]+ 342.05706 179.1
[M+NH4]+ 337.10166 177.2
[M+K]+ 358.03100 173.6
[M-H]- 318.06056 171.8
[M+Na-2H]- 340.04251 173.9
[M]+ 319.06729 171.9
[M]- 319.06839 171.9
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.