CID 455396

Chembl269331

Structural Information

Molecular Formula
C19H21N5O
SMILES
CNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C19H21N5O/c1-20-16-7-4-8-21-18(16)23-9-11-24(12-10-23)19(25)17-13-14-5-2-3-6-15(14)22-17/h2-8,13,20,22H,9-12H2,1H3
InChIKey
PJNCLIHHBKBSEP-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[3-(methylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.17462 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18190 179.6
[M+Na]+ 358.16384 185.8
[M-H]- 334.16734 183.5
[M+NH4]+ 353.20844 188.9
[M+K]+ 374.13778 178.6
[M+H-H2O]+ 318.17188 168.0
[M+HCOO]- 380.17282 194.7
[M+CH3COO]- 394.18847 187.8
[M+Na-2H]- 356.14929 182.5
[M]+ 335.17407 175.2
[M]- 335.17517 175.2
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.