CID 3053940

3-methyl-2-phenethyl-4-phenyl-1,2,3,4-tetrahydro-benzo(b)thieno(3,2-c)pyridine hydrochloride

Structural Information

Molecular Formula
C26H25NS
SMILES
CC1C(C2=C(CN1CCC3=CC=CC=C3)C4=CC=CC=C4S2)C5=CC=CC=C5
InChI
InChI=1S/C26H25NS/c1-19-25(21-12-6-3-7-13-21)26-23(22-14-8-9-15-24(22)28-26)18-27(19)17-16-20-10-4-2-5-11-20/h2-15,19,25H,16-18H2,1H3
InChIKey
SPXHTZHFDHXAAU-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.17078 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17806 193.2
[M+Na]+ 406.16000 202.0
[M-H]- 382.16350 203.1
[M+NH4]+ 401.20460 208.0
[M+K]+ 422.13394 193.3
[M+H-H2O]+ 366.16804 183.8
[M+HCOO]- 428.16898 207.7
[M+CH3COO]- 442.18463 203.1
[M+Na-2H]- 404.14545 193.7
[M]+ 383.17023 195.0
[M]- 383.17133 195.0
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.