CID 487320

8-(4-chloro-3,5-dimethylphenoxy)-5-nitroquinoline

Structural Information

Molecular Formula
C17H13ClN2O3
SMILES
CC1=CC(=CC(=C1Cl)C)OC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C17H13ClN2O3/c1-10-8-12(9-11(2)16(10)18)23-15-6-5-14(20(21)22)13-4-3-7-19-17(13)15/h3-9H,1-2H3
InChIKey
HIRFBKXUHSUHSS-UHFFFAOYSA-N
Compound name
8-(4-chloro-3,5-dimethylphenoxy)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.06146 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06874 174.1
[M+Na]+ 351.05068 183.5
[M-H]- 327.05418 180.7
[M+NH4]+ 346.09528 187.9
[M+K]+ 367.02462 173.9
[M+H-H2O]+ 311.05872 170.3
[M+HCOO]- 373.05966 192.1
[M+CH3COO]- 387.07531 204.4
[M+Na-2H]- 349.03613 180.6
[M]+ 328.06091 177.7
[M]- 328.06201 177.7
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.