CID 1278238

N-(2-furylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C22H22N2O3S
SMILES
CC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CC=CO4
InChI
InChI=1S/C22H22N2O3S/c1-14-8-10-15(11-9-14)20(25)24-22-19(17-6-2-3-7-18(17)28-22)21(26)23-13-16-5-4-12-27-16/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,23,26)(H,24,25)
InChIKey
GSVRZKREVYGGLI-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
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 194.0
[M+Na]+ 417.12432 199.9
[M-H]- 393.12782 205.8
[M+NH4]+ 412.16892 208.3
[M+K]+ 433.09826 196.1
[M+H-H2O]+ 377.13236 187.3
[M+HCOO]- 439.13330 212.4
[M+CH3COO]- 453.14895 204.2
[M+Na-2H]- 415.10977 192.8
[M]+ 394.13455 197.1
[M]- 394.13565 197.1
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

No patent data available for this compound.