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]+ 349.15468 170.5
[M+Na]+ 371.13662 173.9
[M-H]- 347.14012 173.3
[M+NH4]+ 366.18122 175.9
[M+K]+ 387.11056 170.7
[M+H-H2O]+ 331.14466 166.6
[M+HCOO]- 393.14560 178.2
[M+CH3COO]- 407.16125 233.2
[M+Na-2H]- 369.12207 171.3
[M]+ 348.14685 168.6
[M]- 348.14795 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.