CID 207003

8-quinolinol, 7-nitro-, acetylsalicylate

Structural Information

Molecular Formula
C18H12N2O6
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O6/c1-11(21)25-15-7-3-2-6-13(15)18(22)26-17-14(20(23)24)9-8-12-5-4-10-19-16(12)17/h2-10H,1H3
InChIKey
NMMUVLBAZSBTSM-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.06955 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07683 177.2
[M+Na]+ 375.05877 183.2
[M-H]- 351.06227 183.6
[M+NH4]+ 370.10337 187.9
[M+K]+ 391.03271 176.6
[M+H-H2O]+ 335.06681 171.9
[M+HCOO]- 397.06775 198.4
[M+CH3COO]- 411.08340 206.2
[M+Na-2H]- 373.04422 183.8
[M]+ 352.06900 179.2
[M]- 352.07010 179.2
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