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 202.6
[M+Na]+ 457.07479 209.9
[M-H]- 433.07829 212.3
[M+NH4]+ 452.11939 214.5
[M+K]+ 473.04873 197.7
[M+H-H2O]+ 417.08283 197.8
[M+HCOO]- 479.08377 213.4
[M+CH3COO]- 493.09942 220.7
[M+Na-2H]- 455.06024 204.9
[M]+ 434.08502 204.6
[M]- 434.08612 204.6
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.