CID 3053942

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

Structural Information

Molecular Formula
C24H21ClN2S
SMILES
CC1C(C2=C(CN1CC3=CN=CC=C3)C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C24H21ClN2S/c1-16-23(18-7-3-2-4-8-18)24-21(20-12-19(25)9-10-22(20)28-24)15-27(16)14-17-6-5-11-26-13-17/h2-13,16,23H,14-15H2,1H3
InChIKey
OFZKPBIQRKKPLS-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-4-phenyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1114 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11868 195.1
[M+Na]+ 427.10062 214.8
[M+NH4]+ 422.14522 206.3
[M+K]+ 443.07456 202.1
[M-H]- 403.10412 203.8
[M+Na-2H]- 425.08607 205.5
[M]+ 404.11085 201.7
[M]- 404.11195 201.7
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.