CID 3053932

8-chloro-2-o-nitrobenzyl-4-phenyl-1,2,3,4-tetrahydro-benzo(b)thieno(3,2-c)pyridine hcl

Structural Information

Molecular Formula
C24H19ClN2O2S
SMILES
C1C(C2=C(CN1CC3=CC=CC=C3[N+](=O)[O-])C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C24H19ClN2O2S/c25-18-10-11-23-19(12-18)21-15-26(13-17-8-4-5-9-22(17)27(28)29)14-20(24(21)30-23)16-6-2-1-3-7-16/h1-12,20H,13-15H2
InChIKey
AVBMSWUZAGXTCO-UHFFFAOYSA-N
Compound name
8-chloro-2-[(2-nitrophenyl)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

434.08557 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09285 196.7
[M+Na]+ 457.07479 215.6
[M+NH4]+ 452.11939 207.4
[M+K]+ 473.04873 206.4
[M-H]- 433.07829 206.5
[M+Na-2H]- 455.06024 206.7
[M]+ 434.08502 203.3
[M]- 434.08612 203.3
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.