CID 3053920

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

Structural Information

Molecular Formula
C17H14ClNS
SMILES
C1C(C2=C(CN1)C3=C(S2)C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H14ClNS/c18-12-6-7-16-13(8-12)15-10-19-9-14(17(15)20-16)11-4-2-1-3-5-11/h1-8,14,19H,9-10H2
InChIKey
KONYKNYNMJSLIJ-UHFFFAOYSA-N
Compound name
8-chloro-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

0
Patents

299.05356 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06084 164.5
[M+Na]+ 322.04278 175.6
[M-H]- 298.04628 170.8
[M+NH4]+ 317.08738 183.5
[M+K]+ 338.01672 167.1
[M+H-H2O]+ 282.05082 158.5
[M+HCOO]- 344.05176 174.9
[M+CH3COO]- 358.06741 176.4
[M+Na-2H]- 320.02823 167.6
[M]+ 299.05301 166.4
[M]- 299.05411 166.4
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.