CID 5279824

Schembl12828493

Structural Information

Molecular Formula
C24H21N3O2
SMILES
CC\1CN(CC/C1=C(/C#N)\C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C24H21N3O2/c1-16-15-27(12-11-18(16)20(13-25)17-7-3-2-4-8-17)24(29)23(28)21-14-26-22-10-6-5-9-19(21)22/h2-10,14,16,26H,11-12,15H2,1H3/b20-18+
InChIKey
HDPIQOLOMZIVAB-CZIZESTLSA-N
Compound name
(2Z)-2-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]-3-methylpiperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

383.1634 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17068 199.8
[M+Na]+ 406.15262 207.2
[M-H]- 382.15612 203.1
[M+NH4]+ 401.19722 208.1
[M+K]+ 422.12656 196.6
[M+H-H2O]+ 366.16066 182.9
[M+HCOO]- 428.16160 210.0
[M+CH3COO]- 442.17725 205.4
[M+Na-2H]- 404.13807 196.2
[M]+ 383.16285 189.9
[M]- 383.16395 189.9
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

patents stripe