CID 3146542

2-[(2-chlorobenzoyl)amino]-n-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C21H23ClN2O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)NCC4CCCO4
InChI
InChI=1S/C21H23ClN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25)
InChIKey
LNVRYBIAVPJSIL-UHFFFAOYSA-N
Compound name
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1118 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11908 200.0
[M+Na]+ 441.10102 204.1
[M-H]- 417.10452 210.6
[M+NH4]+ 436.14562 214.0
[M+K]+ 457.07496 199.5
[M+H-H2O]+ 401.10906 194.3
[M+HCOO]- 463.11000 209.9
[M+CH3COO]- 477.12565 208.7
[M+Na-2H]- 439.08647 196.2
[M]+ 418.11125 201.0
[M]- 418.11235 201.0
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.