CID 503533

Chembl167707

Structural Information

Molecular Formula
C21H19NO3S
SMILES
CC1=CC(=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(14(2)11-13)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
ZHZVLXKMEIGIBV-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
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

patents stripe