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]+ 422.15331 197.6
[M+Na]+ 444.13525 201.6
[M-H]- 420.13875 206.1
[M+NH4]+ 439.17985 208.4
[M+K]+ 460.10919 196.3
[M+H-H2O]+ 404.14329 188.3
[M+HCOO]- 466.14423 212.8
[M+CH3COO]- 480.15988 205.7
[M+Na-2H]- 442.12070 197.6
[M]+ 421.14548 198.4
[M]- 421.14658 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.