CID 34408

Benzoic acid, m-isopropoxy-, 7-nitro-8-quinolyl ester

Structural Information

Molecular Formula
C19H16N2O5
SMILES
CC(C)OC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N2O5/c1-12(2)25-15-7-3-5-14(11-15)19(22)26-18-16(21(23)24)9-8-13-6-4-10-20-17(13)18/h3-12H,1-2H3
InChIKey
ZJDNXLMHDBYEAJ-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 3-propan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.10593 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 178.0
[M+Na]+ 375.09515 193.0
[M+NH4]+ 370.13975 184.7
[M+K]+ 391.06909 189.1
[M-H]- 351.09865 182.8
[M+Na-2H]- 373.08060 185.4
[M]+ 352.10538 181.4
[M]- 352.10648 181.4
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