CID 1051836

518349-77-4

Structural Information

Molecular Formula
C21H20N2O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C21H20N2O3S/c24-19(16-10-6-12-26-16)23-21-18(15-9-4-5-11-17(15)27-21)20(25)22-13-14-7-2-1-3-8-14/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,22,25)(H,23,24)
InChIKey
HCFOTBLLTMIUTO-UHFFFAOYSA-N
Compound name
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.11948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12676 187.9
[M+Na]+ 403.10870 198.3
[M+NH4]+ 398.15330 195.8
[M+K]+ 419.08264 193.4
[M-H]- 379.11220 195.3
[M+Na-2H]- 401.09415 194.6
[M]+ 380.11893 191.8
[M]- 380.12003 191.8
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.