CID 16729442

Schembl12151686

Structural Information

Molecular Formula
C22H22N4O2
SMILES
CN=C(C1=CC=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C22H22N4O2/c1-23-21(16-7-3-2-4-8-16)25-11-13-26(14-12-25)22(28)20(27)18-15-24-19-10-6-5-9-17(18)19/h2-10,15,24H,11-14H2,1H3
InChIKey
BRKXRLBKTKWZGG-UHFFFAOYSA-N
Compound name
1-(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

4
Patents

374.1743 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 189.3
[M+Na]+ 397.16352 193.5
[M-H]- 373.16702 195.3
[M+NH4]+ 392.20812 198.4
[M+K]+ 413.13746 187.5
[M+H-H2O]+ 357.17156 177.8
[M+HCOO]- 419.17250 204.8
[M+CH3COO]- 433.18815 197.1
[M+Na-2H]- 395.14897 189.7
[M]+ 374.17375 185.4
[M]- 374.17485 185.4
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