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 169.5
[M+Na]+ 336.05840 181.0
[M-H]- 312.06190 176.0
[M+NH4]+ 331.10300 188.2
[M+K]+ 352.03234 172.3
[M+H-H2O]+ 296.06644 163.5
[M+HCOO]- 358.06738 179.4
[M+CH3COO]- 372.08303 181.2
[M+Na-2H]- 334.04385 171.3
[M]+ 313.06863 172.1
[M]- 313.06973 172.1
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