CID 1083188

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

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
COC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)21(27)26-23-20(18-6-2-3-7-19(18)30-23)22(28)25-14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,25,28)(H,26,27)
InChIKey
MOYUMFGVYDWGRX-UHFFFAOYSA-N
Compound name
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.14603 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.153306 197.6
[M+Na]+ 444.135248 201.6
[M-H]- 420.138754 206.1
[M+NH4]+ 439.179853 208.4
[M+K]+ 460.109188 196.3
[M+H-H2O]+ 404.143290 188.3
[M+HCOO]- 466.144231 212.8
[M+CH3COO]- 480.159881 205.7
[M+Na-2H]- 442.120696 197.6
[M]+ 421.14548142 198.4
[M]- 421.14657858 198.4
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.