CID 487311

8-(4-methylphenoxy)-5-nitroquinoline

Structural Information

Molecular Formula
C16H12N2O3
SMILES
CC1=CC=C(C=C1)OC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C16H12N2O3/c1-11-4-6-12(7-5-11)21-15-9-8-14(18(19)20)13-3-2-10-17-16(13)15/h2-10H,1H3
InChIKey
NGWLNLNQRCSUAR-UHFFFAOYSA-N
Compound name
8-(4-methylphenoxy)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.08478 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09206 161.6
[M+Na]+ 303.07400 169.3
[M-H]- 279.07750 168.2
[M+NH4]+ 298.11860 176.0
[M+K]+ 319.04794 161.1
[M+H-H2O]+ 263.08204 157.0
[M+HCOO]- 325.08298 184.8
[M+CH3COO]- 339.09863 195.5
[M+Na-2H]- 301.05945 170.8
[M]+ 280.08423 161.8
[M]- 280.08533 161.8
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.