CID 3008071

Chembl167182

Structural Information

Molecular Formula
C21H19NO3S
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C21H19NO3S/c1-13-9-10-16(11-14(13)2)20(23)22(3)17-12-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,25)
InChIKey
INYPMETVMFIKDH-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.10855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11583 187.2
[M+Na]+ 388.09777 194.3
[M-H]- 364.10127 197.9
[M+NH4]+ 383.14237 201.5
[M+K]+ 404.07171 190.0
[M+H-H2O]+ 348.10581 179.4
[M+HCOO]- 410.10675 205.2
[M+CH3COO]- 424.12240 218.4
[M+Na-2H]- 386.08322 183.6
[M]+ 365.10800 191.3
[M]- 365.10910 191.3
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.