CID 5279912

Schembl1473206

Structural Information

Molecular Formula
C24H19N7O2
SMILES
C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5N=CC=N5
InChI
InChI=1S/C24H19N7O2/c25-14-18(16-4-2-1-3-5-16)17-7-12-30(13-8-17)24(33)23(32)19-15-27-22-20(6-9-26-21(19)22)31-28-10-11-29-31/h1-6,9-11,15,27H,7-8,12-13H2
InChIKey
BAKLUHXXAMFUQW-UHFFFAOYSA-N
Compound name
2-[1-[2-oxo-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

437.16003 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16731 200.7
[M+Na]+ 460.14925 207.2
[M-H]- 436.15275 201.4
[M+NH4]+ 455.19385 202.3
[M+K]+ 476.12319 196.7
[M+H-H2O]+ 420.15729 180.2
[M+HCOO]- 482.15823 207.0
[M+CH3COO]- 496.17388 204.1
[M+Na-2H]- 458.13470 196.5
[M]+ 437.15948 190.7
[M]- 437.16058 190.7
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.