CID 5279806

Schembl12215264

Structural Information

Molecular Formula
C21H16BrFN6O2
SMILES
C1CN(CCN1C2=NC=NC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C4C(=CN=C5Br)F
InChI
InChI=1S/C21H16BrFN6O2/c22-19-17-16(14(23)10-25-19)13(9-24-17)18(30)21(31)29-7-5-28(6-8-29)20-12-3-1-2-4-15(12)26-11-27-20/h1-4,9-11,24H,5-8H2
InChIKey
LMIKBDBJOHKGCA-UHFFFAOYSA-N
Compound name
1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

482.0502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.05748 203.5
[M+Na]+ 505.03942 214.0
[M-H]- 481.04292 207.7
[M+NH4]+ 500.08402 209.7
[M+K]+ 521.01336 199.8
[M+H-H2O]+ 465.04746 198.3
[M+HCOO]- 527.04840 210.5
[M+CH3COO]- 541.06405 211.3
[M+Na-2H]- 503.02487 205.1
[M]+ 482.04965 218.5
[M]- 482.05075 218.5
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.