CID 489456

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

Structural Information

Molecular Formula
C21H24N6O3
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H24N6O3/c1-14(2)23-18-4-3-7-22-20(18)25-8-10-26(11-9-25)21(28)19-13-15-12-16(27(29)30)5-6-17(15)24-19/h3-7,12-14,23-24H,8-11H2,1-2H3
InChIKey
QWFZFHMHIGEGDP-UHFFFAOYSA-N
Compound name
(5-nitro-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

18
Patents

408.19098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19826 193.1
[M+Na]+ 431.18020 196.0
[M-H]- 407.18370 197.3
[M+NH4]+ 426.22480 198.2
[M+K]+ 447.15414 186.0
[M+H-H2O]+ 391.18824 185.8
[M+HCOO]- 453.18918 207.3
[M+CH3COO]- 467.20483 218.9
[M+Na-2H]- 429.16565 196.6
[M]+ 408.19043 187.5
[M]- 408.19153 187.5
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

patents stripe