CID 3060352

(2,3'-bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(diethylamino)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C22H24N2O3S2
SMILES
CCN(CC)CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H24N2O3S2/c1-3-24(4-2)12-13-27-22(26)19-17(18-11-8-14-28-18)15-29-21(19)23-20(25)16-9-6-5-7-10-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,25)
InChIKey
NMFRQCNFNSNIBN-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-benzamido-4-thiophen-2-ylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.12283 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13011 205.9
[M+Na]+ 451.11205 211.7
[M-H]- 427.11555 217.2
[M+NH4]+ 446.15665 220.0
[M+K]+ 467.08599 207.1
[M+H-H2O]+ 411.12009 198.1
[M+HCOO]- 473.12103 222.8
[M+CH3COO]- 487.13668 228.9
[M+Na-2H]- 449.09750 201.8
[M]+ 428.12228 213.9
[M]- 428.12338 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.