CID 487318

8-(4-chloro-3-methylphenoxy)-5-nitroquinoline

Structural Information

Molecular Formula
C16H11ClN2O3
SMILES
CC1=C(C=CC(=C1)OC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3)Cl
InChI
InChI=1S/C16H11ClN2O3/c1-10-9-11(4-5-13(10)17)22-15-7-6-14(19(20)21)12-3-2-8-18-16(12)15/h2-9H,1H3
InChIKey
GSMVJFGSHYGKHG-UHFFFAOYSA-N
Compound name
8-(4-chloro-3-methylphenoxy)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0458 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05308 169.1
[M+Na]+ 337.03502 178.1
[M-H]- 313.03852 175.5
[M+NH4]+ 332.07962 183.2
[M+K]+ 353.00896 168.7
[M+H-H2O]+ 297.04306 165.3
[M+HCOO]- 359.04400 187.5
[M+CH3COO]- 373.05965 200.3
[M+Na-2H]- 335.02047 176.9
[M]+ 314.04525 172.0
[M]- 314.04635 172.0
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

No patent data available for this compound.