CID 2181154

Mls000550738

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC=CC=C3)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C23H23N3O3S/c27-20(15-29-17-8-2-1-3-9-17)26-23-21(18-10-4-5-11-19(18)30-23)22(28)25-14-16-7-6-12-24-13-16/h1-3,6-9,12-13H,4-5,10-11,14-15H2,(H,25,28)(H,26,27)
InChIKey
DJKWRHJOCQMDQY-UHFFFAOYSA-N
Compound name
2-[(2-phenoxyacetyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

421.14603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15331 197.1
[M+Na]+ 444.13525 207.5
[M+NH4]+ 439.17985 204.2
[M+K]+ 460.10919 200.1
[M-H]- 420.13875 203.0
[M+Na-2H]- 442.12070 204.6
[M]+ 421.14548 200.4
[M]- 421.14658 200.4
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.