CID 34411

Brn 1552541

Structural Information

Molecular Formula
C20H18N2O5
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N2O5/c1-2-3-13-26-16-9-6-15(7-10-16)20(23)27-19-17(22(24)25)11-8-14-5-4-12-21-18(14)19/h4-12H,2-3,13H2,1H3
InChIKey
HPTQWPVTUCKCIV-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.12158 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 185.7
[M+Na]+ 389.11080 190.9
[M-H]- 365.11430 191.5
[M+NH4]+ 384.15540 196.1
[M+K]+ 405.08474 183.2
[M+H-H2O]+ 349.11884 179.8
[M+HCOO]- 411.11978 206.8
[M+CH3COO]- 425.13543 210.7
[M+Na-2H]- 387.09625 191.9
[M]+ 366.12103 188.3
[M]- 366.12213 188.3
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

patents stripe