CID 1033202

609796-21-6

Structural Information

Molecular Formula
C22H20ClN3O2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C22H20ClN3O2S/c23-16-9-7-15(8-10-16)20(27)26-22-19(17-5-1-2-6-18(17)29-22)21(28)25-13-14-4-3-11-24-12-14/h3-4,7-12H,1-2,5-6,13H2,(H,25,28)(H,26,27)
InChIKey
JJMGAJPKXFFQNU-UHFFFAOYSA-N
Compound name
2-[(4-chlorobenzoyl)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

425.09647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10375 197.8
[M+Na]+ 448.08569 203.3
[M-H]- 424.08919 206.4
[M+NH4]+ 443.13029 209.5
[M+K]+ 464.05963 196.2
[M+H-H2O]+ 408.09373 189.5
[M+HCOO]- 470.09467 208.6
[M+CH3COO]- 484.11032 206.1
[M+Na-2H]- 446.07114 197.4
[M]+ 425.09592 199.3
[M]- 425.09702 199.3
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.