CID 3053928

70547-12-5

Structural Information

Molecular Formula
C25H22ClNS
SMILES
CC1C(C2=C(CN1CC3=CC=CC=C3)C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C25H22ClNS/c1-17-24(19-10-6-3-7-11-19)25-22(21-14-20(26)12-13-23(21)28-25)16-27(17)15-18-8-4-2-5-9-18/h2-14,17,24H,15-16H2,1H3
InChIKey
AYIROALYHZWOMF-UHFFFAOYSA-N
Compound name
2-benzyl-8-chloro-3-methyl-4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11615 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12343 195.1
[M+Na]+ 426.10537 214.9
[M+NH4]+ 421.14997 207.1
[M+K]+ 442.07931 201.6
[M-H]- 402.10887 204.6
[M+Na-2H]- 424.09082 205.8
[M]+ 403.11560 202.0
[M]- 403.11670 202.0
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.