CID 491859

Chembl1916450

Structural Information

Molecular Formula
C28H19ClN2O
SMILES
C1=CC=C(C=C1)C2=C(N3C=CC(=CC3=C2C(C4=CC=C(C=C4)Cl)O)C#N)C5=CC=CC=C5
InChI
InChI=1S/C28H19ClN2O/c29-23-13-11-22(12-14-23)28(32)26-24-17-19(18-30)15-16-31(24)27(21-9-5-2-6-10-21)25(26)20-7-3-1-4-8-20/h1-17,28,32H
InChIKey
RWRNVILTVFTZNU-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)-hydroxymethyl]-2,3-diphenylindolizine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.1186 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12588 216.0
[M+Na]+ 457.10782 228.5
[M-H]- 433.11132 223.6
[M+NH4]+ 452.15242 224.8
[M+K]+ 473.08176 214.2
[M+H-H2O]+ 417.11586 199.0
[M+HCOO]- 479.11680 227.7
[M+CH3COO]- 493.13245 222.9
[M+Na-2H]- 455.09327 214.5
[M]+ 434.11805 212.9
[M]- 434.11915 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.