CID 489452

1-[5-bromoindolyl-2-carbonyl]-4-[3-(1-methylethylamino)-2-pyridinyl]piperazine

Structural Information

Molecular Formula
C21H24BrN5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)Br
InChI
InChI=1S/C21H24BrN5O/c1-14(2)24-18-4-3-7-23-20(18)26-8-10-27(11-9-26)21(28)19-13-15-12-16(22)5-6-17(15)25-19/h3-7,12-14,24-25H,8-11H2,1-2H3
InChIKey
IFNVJLYYSWTWRX-UHFFFAOYSA-N
Compound name
(5-bromo-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

441.11642 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12370 197.2
[M+Na]+ 464.10564 205.3
[M-H]- 440.10914 203.6
[M+NH4]+ 459.15024 206.7
[M+K]+ 480.07958 191.6
[M+H-H2O]+ 424.11368 193.1
[M+HCOO]- 486.11462 208.8
[M+CH3COO]- 500.13027 206.0
[M+Na-2H]- 462.09109 198.4
[M]+ 441.11587 212.1
[M]- 441.11697 212.2
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

patents stripe