CID 3953303

115687-05-3

Structural Information

Molecular Formula
C20H17ClN4O3
SMILES
C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
InChIKey
KLNPVNZJCWIQSK-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

39
Patents

396.0989 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10618 191.3
[M+Na]+ 419.08812 196.0
[M-H]- 395.09162 196.5
[M+NH4]+ 414.13272 197.9
[M+K]+ 435.06206 185.4
[M+H-H2O]+ 379.09616 183.6
[M+HCOO]- 441.09710 201.4
[M+CH3COO]- 455.11275 214.1
[M+Na-2H]- 417.07357 196.0
[M]+ 396.09835 187.8
[M]- 396.09945 187.8
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