CID 54711780

N-benzyl-5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-thiophene-2-carboxamide

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CC(C)(C)C(=O)C1=C(C(=C(S1)C(=O)NCC2=CC=CC=C2)O)O
InChI
InChI=1S/C17H19NO4S/c1-17(2,3)15(21)13-11(19)12(20)14(23-13)16(22)18-9-10-7-5-4-6-8-10/h4-8,19-20H,9H2,1-3H3,(H,18,22)
InChIKey
YTLIWJIEGHKQQE-UHFFFAOYSA-N
Compound name
N-benzyl-5-(2,2-dimethylpropanoyl)-3,4-dihydroxythiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1035 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 178.4
[M+Na]+ 356.09272 184.5
[M-H]- 332.09622 183.0
[M+NH4]+ 351.13732 192.9
[M+K]+ 372.06666 180.4
[M+H-H2O]+ 316.10076 172.4
[M+HCOO]- 378.10170 192.9
[M+CH3COO]- 392.11735 205.6
[M+Na-2H]- 354.07817 176.6
[M]+ 333.10295 180.9
[M]- 333.10405 180.9
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.