CID 5279908

Schembl1473541

Structural Information

Molecular Formula
C22H17ClN4O2
SMILES
C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)Cl
InChI
InChI=1S/C22H17ClN4O2/c23-18-6-9-25-19-17(13-26-20(18)19)21(28)22(29)27-10-7-15(8-11-27)16(12-24)14-4-2-1-3-5-14/h1-6,9,13,26H,7-8,10-11H2
InChIKey
CIAMNGHILNDHGO-UHFFFAOYSA-N
Compound name
2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

404.104 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11128 198.9
[M+Na]+ 427.09322 207.5
[M-H]- 403.09672 200.9
[M+NH4]+ 422.13782 205.9
[M+K]+ 443.06716 196.3
[M+H-H2O]+ 387.10126 181.6
[M+HCOO]- 449.10220 204.3
[M+CH3COO]- 463.11785 204.3
[M+Na-2H]- 425.07867 196.1
[M]+ 404.10345 191.0
[M]- 404.10455 191.0
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.