CID 54711782

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

Structural Information

Molecular Formula
C19H23NO4S
SMILES
CC(C)(C)C(=O)C1=C(C(=C(S1)C(=O)N(C)CCC2=CC=CC=C2)O)O
InChI
InChI=1S/C19H23NO4S/c1-19(2,3)17(23)15-13(21)14(22)16(25-15)18(24)20(4)11-10-12-8-6-5-7-9-12/h5-9,21-22H,10-11H2,1-4H3
InChIKey
QKOVJUOAOZBBGI-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.13477 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14205 186.8
[M+Na]+ 384.12399 192.1
[M-H]- 360.12749 192.5
[M+NH4]+ 379.16859 200.8
[M+K]+ 400.09793 189.0
[M+H-H2O]+ 344.13203 180.3
[M+HCOO]- 406.13297 201.1
[M+CH3COO]- 420.14862 214.8
[M+Na-2H]- 382.10944 183.4
[M]+ 361.13422 191.2
[M]- 361.13532 191.2
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.