CID 2867459

Chembl371917

Structural Information

Molecular Formula
C21H17N3O5S
SMILES
CC(=O)C1=C(SC(=C1)C(=O)CC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=CC=C3
InChI
InChI=1S/C21H17N3O5S/c1-13(25)17-11-19(30-21(17)23-14-5-3-2-4-6-14)18(26)12-20(27)22-15-7-9-16(10-8-15)24(28)29/h2-11,23H,12H2,1H3,(H,22,27)
InChIKey
GOXHREUMAKFLNB-UHFFFAOYSA-N
Compound name
3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0889 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09618 198.1
[M+Na]+ 446.07812 200.4
[M-H]- 422.08162 207.5
[M+NH4]+ 441.12272 207.4
[M+K]+ 462.05206 192.0
[M+H-H2O]+ 406.08616 193.2
[M+HCOO]- 468.08710 217.6
[M+CH3COO]- 482.10275 222.2
[M+Na-2H]- 444.06357 198.5
[M]+ 423.08835 197.8
[M]- 423.08945 197.8
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.