CID 3060346

3-thiophenecarboxylic acid, 2-(benzoylamino)-4-phenyl-, 2-(dimethylamino)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C22H22N2O3S
SMILES
CN(C)CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H22N2O3S/c1-24(2)13-14-27-22(26)19-18(16-9-5-3-6-10-16)15-28-21(19)23-20(25)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,23,25)
InChIKey
XFJXMZJJKNTNJX-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-benzamido-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1351 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14238 196.3
[M+Na]+ 417.12432 200.7
[M-H]- 393.12782 207.2
[M+NH4]+ 412.16892 209.1
[M+K]+ 433.09826 196.9
[M+H-H2O]+ 377.13236 187.0
[M+HCOO]- 439.13330 216.4
[M+CH3COO]- 453.14895 225.6
[M+Na-2H]- 415.10977 194.5
[M]+ 394.13455 200.7
[M]- 394.13565 200.7
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.