CID 657065

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

Structural Information

Molecular Formula
C21H17Cl2NO3S
SMILES
CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKey
UKNZREOUDLFUFF-UHFFFAOYSA-N
Compound name
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

433.0306 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.03788 197.8
[M+Na]+ 456.01982 205.5
[M-H]- 432.02332 208.0
[M+NH4]+ 451.06442 210.9
[M+K]+ 471.99376 199.4
[M+H-H2O]+ 416.02786 191.9
[M+HCOO]- 478.02880 205.6
[M+CH3COO]- 492.04445 226.5
[M+Na-2H]- 454.00527 192.5
[M]+ 433.03005 205.3
[M]- 433.03115 205.3
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