CID 455401

Chembl267517

Structural Information

Molecular Formula
C21H22N4O2
SMILES
CCC(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H22N4O2/c1-2-19(26)16-7-5-9-22-20(16)24-10-12-25(13-11-24)21(27)18-14-15-6-3-4-8-17(15)23-18/h3-9,14,23H,2,10-13H2,1H3
InChIKey
NQKANWBNWKADAO-UHFFFAOYSA-N
Compound name
1-[2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1743 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18158 187.9
[M+Na]+ 385.16352 193.8
[M-H]- 361.16702 191.5
[M+NH4]+ 380.20812 196.1
[M+K]+ 401.13746 186.8
[M+H-H2O]+ 345.17156 176.2
[M+HCOO]- 407.17250 200.5
[M+CH3COO]- 421.18815 195.5
[M+Na-2H]- 383.14897 187.8
[M]+ 362.17375 184.7
[M]- 362.17485 184.7
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.