CID 503535

3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C22H21NO3S
SMILES
CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI
InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
InChIKey
LRHXIDOGMBZJFN-UHFFFAOYSA-N
Compound name
3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

379.1242 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13148 191.8
[M+Na]+ 402.11342 197.2
[M-H]- 378.11692 201.9
[M+NH4]+ 397.15802 205.2
[M+K]+ 418.08736 193.3
[M+H-H2O]+ 362.12146 183.8
[M+HCOO]- 424.12240 208.5
[M+CH3COO]- 438.13805 221.0
[M+Na-2H]- 400.09887 187.3
[M]+ 379.12365 195.2
[M]- 379.12475 195.2
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

patents stripe