CID 487315

8-(2,5-dimethylphenoxy)-5-nitroquinoline

Structural Information

Molecular Formula
C17H14N2O3
SMILES
CC1=CC(=C(C=C1)C)OC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C17H14N2O3/c1-11-5-6-12(2)16(10-11)22-15-8-7-14(19(20)21)13-4-3-9-18-17(13)15/h3-10H,1-2H3
InChIKey
VWKHTIPJNAERPU-UHFFFAOYSA-N
Compound name
8-(2,5-dimethylphenoxy)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.10043 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 166.6
[M+Na]+ 317.08965 174.8
[M-H]- 293.09315 173.4
[M+NH4]+ 312.13425 180.8
[M+K]+ 333.06359 166.4
[M+H-H2O]+ 277.09769 161.9
[M+HCOO]- 339.09863 189.4
[M+CH3COO]- 353.11428 199.6
[M+Na-2H]- 315.07510 174.6
[M]+ 294.09988 167.5
[M]- 294.10098 167.5
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

No patent data available for this compound.