CID 2306193

749219-12-3

Structural Information

Molecular Formula
C17H17NO4S
SMILES
COC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O
InChI
InChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKey
FOXADHJEWCJTGJ-UHFFFAOYSA-N
Compound name
2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

331.08783 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 174.0
[M+Na]+ 354.07705 183.4
[M+NH4]+ 349.12165 181.3
[M+K]+ 370.05099 178.1
[M-H]- 330.08055 176.9
[M+Na-2H]- 352.06250 178.1
[M]+ 331.08728 176.3
[M]- 331.08838 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe