CID 16729446

Schembl12151879

Structural Information

Molecular Formula
C22H21FN4O2
SMILES
CN=C(C1=CC=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H21FN4O2/c1-24-21(15-6-3-2-4-7-15)26-10-12-27(13-11-26)22(29)20(28)16-14-25-18-9-5-8-17(23)19(16)18/h2-9,14,25H,10-13H2,1H3
InChIKey
TYWUFENRNPVEIA-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

392.16486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17214 192.9
[M+Na]+ 415.15408 198.0
[M-H]- 391.15758 197.9
[M+NH4]+ 410.19868 201.5
[M+K]+ 431.12802 191.6
[M+H-H2O]+ 375.16212 180.7
[M+HCOO]- 437.16306 207.3
[M+CH3COO]- 451.17871 200.4
[M+Na-2H]- 413.13953 191.9
[M]+ 392.16431 188.5
[M]- 392.16541 188.5
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

patents stripe