CID 455397

Chembl6896

Structural Information

Molecular Formula
C21H25N5O
SMILES
CCCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H25N5O/c1-2-9-22-18-8-5-10-23-20(18)25-11-13-26(14-12-25)21(27)19-15-16-6-3-4-7-17(16)24-19/h3-8,10,15,22,24H,2,9,11-14H2,1H3
InChIKey
FUPJDVHLLJTZMM-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[3-(propylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.2059 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21318 188.0
[M+Na]+ 386.19512 193.3
[M-H]- 362.19862 191.5
[M+NH4]+ 381.23972 196.1
[M+K]+ 402.16906 185.7
[M+H-H2O]+ 346.20316 176.0
[M+HCOO]- 408.20410 202.4
[M+CH3COO]- 422.21975 195.4
[M+Na-2H]- 384.18057 189.9
[M]+ 363.20535 184.2
[M]- 363.20645 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.