CID 54711779

2-thiophenecarboxamide, 5-(2,2-dimethyl-1-oxopropyl)-3,4-dihydroxy-n-(2-phenylethyl)-

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC(C)(C)C(=O)C1=C(C(=C(S1)C(=O)NCCC2=CC=CC=C2)O)O
InChI
InChI=1S/C18H21NO4S/c1-18(2,3)16(22)14-12(20)13(21)15(24-14)17(23)19-10-9-11-7-5-4-6-8-11/h4-8,20-21H,9-10H2,1-3H3,(H,19,23)
InChIKey
KBLJAFBJANNSIE-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-N-(2-phenylethyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.11914 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 182.8
[M+Na]+ 370.10836 188.4
[M-H]- 346.11186 187.1
[M+NH4]+ 365.15296 196.8
[M+K]+ 386.08230 184.1
[M+H-H2O]+ 330.11640 176.6
[M+HCOO]- 392.11734 197.0
[M+CH3COO]- 406.13299 208.6
[M+Na-2H]- 368.09381 180.5
[M]+ 347.11859 185.6
[M]- 347.11969 185.6
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.