CID 135483725

3-hydroxy-4-ethyl-2-(2-ethenyl-1-propenyl)-5-oxo-2-thiopheneacetamide

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CCC1=C(C(SC1=O)(CC(=O)N)/C=C(\C)/C=C)O
InChI
InChI=1S/C13H17NO3S/c1-4-8(3)6-13(7-10(14)15)11(16)9(5-2)12(17)18-13/h4,6,16H,1,5,7H2,2-3H3,(H2,14,15)/b8-6+
InChIKey
GNZUNOUXZMJOPW-SOFGYWHQSA-N
Compound name
2-[4-ethyl-3-hydroxy-2-[(1E)-2-methylbuta-1,3-dienyl]-5-oxothiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.09293 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 160.3
[M+Na]+ 290.082148 167.4
[M-H]- 266.085654 162.1
[M+NH4]+ 285.126753 180.0
[M+K]+ 306.056088 163.0
[M+H-H2O]+ 250.090190 156.2
[M+HCOO]- 312.091131 175.4
[M+CH3COO]- 326.106781 196.1
[M+Na-2H]- 288.067596 156.8
[M]+ 267.09238142 161.2
[M]- 267.09347858 161.2
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.