CID 3053936

2-o-carboxybenzyl-8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-benzo(b)thieno(3,2-c)pyridine

Structural Information

Molecular Formula
C26H22ClNO2S
SMILES
CC1C(C2=C(CN1CC3=CC=CC=C3C(=O)O)C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H22ClNO2S/c1-16-24(17-7-3-2-4-8-17)25-22(21-13-19(27)11-12-23(21)31-25)15-28(16)14-18-9-5-6-10-20(18)26(29)30/h2-13,16,24H,14-15H2,1H3,(H,29,30)
InChIKey
VMANOZSMKHGZHW-UHFFFAOYSA-N
Compound name
2-[(8-chloro-3-methyl-4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.106 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11328 206.4
[M+Na]+ 470.09522 216.3
[M-H]- 446.09872 215.7
[M+NH4]+ 465.13982 218.9
[M+K]+ 486.06916 207.4
[M+H-H2O]+ 430.10326 198.4
[M+HCOO]- 492.10420 214.2
[M+CH3COO]- 506.11985 215.4
[M+Na-2H]- 468.08067 204.5
[M]+ 447.10545 211.5
[M]- 447.10655 211.5
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.