CID 128894

(4-acetamidophenyl) thiophene-2-carboxylate

Structural Information

Molecular Formula
C13H11NO3S
SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CS2
InChI
InChI=1S/C13H11NO3S/c1-9(15)14-10-4-6-11(7-5-10)17-13(16)12-3-2-8-18-12/h2-8H,1H3,(H,14,15)
InChIKey
FGNYPSLGEUCLPH-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

261.04596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05324 158.5
[M+Na]+ 284.03518 165.7
[M-H]- 260.03868 165.8
[M+NH4]+ 279.07978 177.0
[M+K]+ 300.00912 162.8
[M+H-H2O]+ 244.04322 151.7
[M+HCOO]- 306.04416 178.9
[M+CH3COO]- 320.05981 193.5
[M+Na-2H]- 282.02063 159.2
[M]+ 261.04541 161.6
[M]- 261.04651 161.6
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