CID 3053917

1,2,3,4-tetrahydro-8-chloro-3-methyl-4-phenyl-(1)benzothieno(3,2-c)pyridine

Structural Information

Molecular Formula
C18H16ClNS
SMILES
CC1C(C2=C(CN1)C3=C(S2)C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H16ClNS/c1-11-17(12-5-3-2-4-6-12)18-15(10-20-11)14-9-13(19)7-8-16(14)21-18/h2-9,11,17,20H,10H2,1H3
InChIKey
CXJDSTYKURUEDT-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.06918 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07646 168.7
[M+Na]+ 336.05840 186.1
[M+NH4]+ 331.10300 180.4
[M+K]+ 352.03234 175.1
[M-H]- 312.06190 175.1
[M+Na-2H]- 334.04385 176.9
[M]+ 313.06863 174.2
[M]- 313.06973 174.2
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

patents stripe