CID 16729478

Schembl12151909

Structural Information

Molecular Formula
C21H18BrFN4O2
SMILES
C1CN(CCN1C(=N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)Br
InChI
InChI=1S/C21H18BrFN4O2/c22-15-6-7-16(23)17-14(12-25-18(15)17)19(28)21(29)27-10-8-26(9-11-27)20(24)13-4-2-1-3-5-13/h1-7,12,24-25H,8-11H2
InChIKey
SLJYTVXDXASOEY-UHFFFAOYSA-N
Compound name
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

456.05972 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06700 199.1
[M+Na]+ 479.04894 207.2
[M-H]- 455.05244 205.6
[M+NH4]+ 474.09354 208.9
[M+K]+ 495.02288 193.4
[M+H-H2O]+ 439.05698 194.9
[M+HCOO]- 501.05792 210.5
[M+CH3COO]- 515.07357 207.8
[M+Na-2H]- 477.03439 198.5
[M]+ 456.05917 212.0
[M]- 456.06027 212.0
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

patents stripe