CID 5279820

Schembl12751551

Structural Information

Molecular Formula
C22H20FN3O3
SMILES
COC1=C2C(=CNC2=NC=C1)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)F)CC3
InChI
InChI=1S/C22H20FN3O3/c1-29-17-7-10-24-21-18(17)16(13-25-21)20(27)22(28)26-11-8-15(9-12-26)19(23)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)
InChIKey
BPEUYNLOUNIFQA-UHFFFAOYSA-N
Compound name
1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

393.14886 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15614 192.4
[M+Na]+ 416.13808 197.7
[M-H]- 392.14158 196.0
[M+NH4]+ 411.18268 200.5
[M+K]+ 432.11202 191.1
[M+H-H2O]+ 376.14612 180.7
[M+HCOO]- 438.14706 204.4
[M+CH3COO]- 452.16271 199.6
[M+Na-2H]- 414.12353 190.3
[M]+ 393.14831 188.2
[M]- 393.14941 188.2
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.