CID 5279812

Schembl12828474

Structural Information

Molecular Formula
C23H20N4O3
SMILES
COC1=C2C(=CNC2=NC=C1)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3
InChI
InChI=1S/C23H20N4O3/c1-30-19-7-10-25-22-20(19)18(14-26-22)21(28)23(29)27-11-8-16(9-12-27)17(13-24)15-5-3-2-4-6-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,26)
InChIKey
UXDCOZNOPMRQEO-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

400.15353 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16081 198.9
[M+Na]+ 423.14275 205.9
[M-H]- 399.14625 200.8
[M+NH4]+ 418.18735 205.0
[M+K]+ 439.11669 196.6
[M+H-H2O]+ 383.15079 181.0
[M+HCOO]- 445.15173 208.1
[M+CH3COO]- 459.16738 204.0
[M+Na-2H]- 421.12820 196.2
[M]+ 400.15298 190.3
[M]- 400.15408 190.3
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

patents stripe