CID 3060350

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

Structural Information

Molecular Formula
C20H20N2O3S2
SMILES
CN(C)CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3S2/c1-22(2)10-11-25-20(24)17-15(16-9-6-12-26-16)13-27-19(17)21-18(23)14-7-4-3-5-8-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,23)
InChIKey
DAXHBWQWZOBWAI-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-benzamido-4-thiophen-2-ylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.09152 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09880 197.6
[M+Na]+ 423.08074 204.4
[M-H]- 399.08424 209.3
[M+NH4]+ 418.12534 212.9
[M+K]+ 439.05468 200.1
[M+H-H2O]+ 383.08878 190.2
[M+HCOO]- 445.08972 215.2
[M+CH3COO]- 459.10537 223.2
[M+Na-2H]- 421.06619 194.4
[M]+ 400.09097 205.0
[M]- 400.09207 205.0
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.