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 169.6
[M+Na]+ 342.05706 176.0
[M-H]- 318.06056 174.5
[M+NH4]+ 337.10166 186.1
[M+K]+ 358.03100 171.2
[M+H-H2O]+ 302.06510 162.7
[M+HCOO]- 364.06604 183.4
[M+CH3COO]- 378.08169 204.2
[M+Na-2H]- 340.04251 168.5
[M]+ 319.06729 168.1
[M]- 319.06839 168.1
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.