CID 2959984

7-chloro-4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]quinoline

Structural Information

Molecular Formula
C19H17ClN4O4S
SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H17ClN4O4S/c20-14-5-6-15-16(13-14)21-8-7-17(15)22-9-11-23(12-10-22)29(27,28)19-4-2-1-3-18(19)24(25)26/h1-8,13H,9-12H2
InChIKey
YYGNSRHUKORFEV-UHFFFAOYSA-N
Compound name
7-chloro-4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

432.06592 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07320 195.5
[M+Na]+ 455.05514 201.1
[M-H]- 431.05864 201.3
[M+NH4]+ 450.09974 201.4
[M+K]+ 471.02908 190.4
[M+H-H2O]+ 415.06318 189.4
[M+HCOO]- 477.06412 201.2
[M+CH3COO]- 491.07977 216.3
[M+Na-2H]- 453.04059 201.9
[M]+ 432.06537 194.2
[M]- 432.06647 194.2
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.