CID 3065500

Brn 5999185

Structural Information

Molecular Formula
C21H20N2O3
SMILES
C1CCCC2=NC3=CC=CC=C3C(=C2CC1)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H20N2O3/c24-23(25)15-11-13-16(14-12-15)26-21-17-7-3-1-2-4-9-19(17)22-20-10-6-5-8-18(20)21/h5-6,8,10-14H,1-4,7,9H2
InChIKey
QJMGIEQEXQCOCG-UHFFFAOYSA-N
Compound name
12-(4-nitrophenoxy)-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.154676 170.5
[M+Na]+ 371.136618 173.9
[M-H]- 347.140124 173.3
[M+NH4]+ 366.181223 175.9
[M+K]+ 387.110558 170.7
[M+H-H2O]+ 331.144660 166.6
[M+HCOO]- 393.145601 178.2
[M+CH3COO]- 407.161251 233.2
[M+Na-2H]- 369.122066 171.3
[M]+ 348.14685142 168.6
[M]- 348.14794858 168.6
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.