CID 3114631

Ethyl 5-acetyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C17H16ClNO4S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H16ClNO4S/c1-4-23-17(22)13-9(2)14(10(3)20)24-16(13)19-15(21)11-5-7-12(18)8-6-11/h5-8H,4H2,1-3H3,(H,19,21)
InChIKey
LYSUOTFXXYTIQM-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.04886 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05614 183.3
[M+Na]+ 388.03808 191.5
[M-H]- 364.04158 191.0
[M+NH4]+ 383.08268 199.0
[M+K]+ 404.01202 186.8
[M+H-H2O]+ 348.04612 177.6
[M+HCOO]- 410.04706 197.1
[M+CH3COO]- 424.06271 214.9
[M+Na-2H]- 386.02353 179.1
[M]+ 365.04831 191.2
[M]- 365.04941 191.2
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.