CID 6481415

3-(4-benzoylpiperazine-1-carbonyl)-4-methoxy-1h-indole-7-carbonitrile

Structural Information

Molecular Formula
C22H20N4O3
SMILES
COC1=C2C(=CNC2=C(C=C1)C#N)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20N4O3/c1-29-18-8-7-16(13-23)20-19(18)17(14-24-20)22(28)26-11-9-25(10-12-26)21(27)15-5-3-2-4-6-15/h2-8,14,24H,9-12H2,1H3
InChIKey
SQSIMXLVOJVOMA-UHFFFAOYSA-N
Compound name
3-(4-benzoylpiperazine-1-carbonyl)-4-methoxy-1H-indole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.15353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16081 194.8
[M+Na]+ 411.14275 203.1
[M-H]- 387.14625 197.2
[M+NH4]+ 406.18735 201.8
[M+K]+ 427.11669 194.1
[M+H-H2O]+ 371.15079 177.1
[M+HCOO]- 433.15173 205.1
[M+CH3COO]- 447.16738 200.8
[M+Na-2H]- 409.12820 192.9
[M]+ 388.15298 187.4
[M]- 388.15408 187.4
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

No patent data available for this compound.