CID 2490472

Ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CC(=O)C
InChI
InChI=1S/C17H17NO4S/c1-3-22-17(21)15-13(12-7-5-4-6-8-12)10-23-16(15)18-14(20)9-11(2)19/h4-8,10H,3,9H2,1-2H3,(H,18,20)
InChIKey
BQCMUTDTRYPLCW-UHFFFAOYSA-N
Compound name
ethyl 2-(3-oxobutanoylamino)-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 178.6
[M+Na]+ 354.07705 184.5
[M-H]- 330.08055 185.5
[M+NH4]+ 349.12165 194.1
[M+K]+ 370.05099 181.3
[M+H-H2O]+ 314.08509 171.3
[M+HCOO]- 376.08603 196.9
[M+CH3COO]- 390.10168 208.8
[M+Na-2H]- 352.06250 175.8
[M]+ 331.08728 183.5
[M]- 331.08838 183.5
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.