CID 73442847

Vr23

Structural Information

Molecular Formula
C19H16ClN5O6S
SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H16ClN5O6S/c20-13-1-3-15-16(11-13)21-6-5-17(15)22-7-9-23(10-8-22)32(30,31)19-4-2-14(24(26)27)12-18(19)25(28)29/h1-6,11-12H,7-10H2
InChIKey
PDQVZPPIHADUOO-UHFFFAOYSA-N
Compound name
7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

477.051 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.05828 196.7
[M+Na]+ 500.04022 211.6
[M+NH4]+ 495.08482 202.0
[M+K]+ 516.01416 208.9
[M-H]- 476.04372 202.5
[M+Na-2H]- 498.02567 204.0
[M]+ 477.05045 200.9
[M]- 477.05155 200.9
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