CID 3053933

2-o-cyanobenzyl-4-phenyl-1,2,3,4-tetrahydro-benzo(b)thieno(3,2-c)pyridine

Structural Information

Molecular Formula
C25H20N2S
SMILES
C1C(C2=C(CN1CC3=CC=CC=C3C#N)C4=CC=CC=C4S2)C5=CC=CC=C5
InChI
InChI=1S/C25H20N2S/c26-14-19-10-4-5-11-20(19)15-27-16-22(18-8-2-1-3-9-18)25-23(17-27)21-12-6-7-13-24(21)28-25/h1-13,22H,15-17H2
InChIKey
ZXRJBPRUPXQQLI-UHFFFAOYSA-N
Compound name
2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1347 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14198 200.8
[M+Na]+ 403.12392 213.6
[M-H]- 379.12742 208.5
[M+NH4]+ 398.16852 213.9
[M+K]+ 419.09786 200.5
[M+H-H2O]+ 363.13196 185.5
[M+HCOO]- 425.13290 212.2
[M+CH3COO]- 439.14855 209.0
[M+Na-2H]- 401.10937 200.8
[M]+ 380.13415 196.8
[M]- 380.13525 196.8
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.