CID 453398

153473-56-4

Structural Information

Molecular Formula
C25H25N5O
SMILES
C1CN(CCN1C2=C(C=CC=N2)NCC3=CC=CC=C3)C(=O)C4=CC5=CC=CC=C5N4
InChI
InChI=1S/C25H25N5O/c31-25(23-17-20-9-4-5-10-21(20)28-23)30-15-13-29(14-16-30)24-22(11-6-12-26-24)27-18-19-7-2-1-3-8-19/h1-12,17,27-28H,13-16,18H2
InChIKey
LJRNOCGYBNRDSO-UHFFFAOYSA-N
Compound name
[4-[3-(benzylamino)pyridin-2-yl]piperazin-1-yl]-(1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.2059 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21318 197.8
[M+Na]+ 434.19512 202.3
[M-H]- 410.19862 204.0
[M+NH4]+ 429.23972 203.0
[M+K]+ 450.16906 193.3
[M+H-H2O]+ 394.20316 184.2
[M+HCOO]- 456.20410 211.7
[M+CH3COO]- 470.21975 204.1
[M+Na-2H]- 432.18057 199.9
[M]+ 411.20535 192.5
[M]- 411.20645 192.5
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.