CID 1363509

Chembl198540

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
CC(=O)C1=C(SC(=C1)C(=O)CC(=O)NC2=CC=CC=C2)NC3=CC=CC=C3
InChI
InChI=1S/C21H18N2O3S/c1-14(24)17-12-19(27-21(17)23-16-10-6-3-7-11-16)18(25)13-20(26)22-15-8-4-2-5-9-15/h2-12,23H,13H2,1H3,(H,22,26)
InChIKey
MEAMAVADGAQWCF-UHFFFAOYSA-N
Compound name
3-(4-acetyl-5-anilinothiophen-2-yl)-3-oxo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

378.10382 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 190.5
[M+Na]+ 401.09304 195.1
[M-H]- 377.09654 200.2
[M+NH4]+ 396.13764 203.1
[M+K]+ 417.06698 190.1
[M+H-H2O]+ 361.10108 181.8
[M+HCOO]- 423.10202 209.7
[M+CH3COO]- 437.11767 220.3
[M+Na-2H]- 399.07849 189.0
[M]+ 378.10327 192.2
[M]- 378.10437 192.2
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

No patent data available for this compound.