CID 54711785

5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-n-propyl-thiophene-2-carboxamide

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CCCNC(=O)C1=C(C(=C(S1)C(=O)C(C)(C)C)O)O
InChI
InChI=1S/C13H19NO4S/c1-5-6-14-12(18)10-8(16)7(15)9(19-10)11(17)13(2,3)4/h15-16H,5-6H2,1-4H3,(H,14,18)
InChIKey
QRHMPZKZOBPXNW-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-N-propylthiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.1035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 166.5
[M+Na]+ 308.09272 172.9
[M-H]- 284.09622 167.8
[M+NH4]+ 303.13732 183.3
[M+K]+ 324.06666 169.9
[M+H-H2O]+ 268.10076 161.5
[M+HCOO]- 330.10170 180.6
[M+CH3COO]- 344.11735 197.9
[M+Na-2H]- 306.07817 164.0
[M]+ 285.10295 169.8
[M]- 285.10405 169.8
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.