CID 207045

P-toluic acid, 7-nitro-8-quinolyl ester

Structural Information

Molecular Formula
C17H12N2O4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O4/c1-11-4-6-13(7-5-11)17(20)23-16-14(19(21)22)9-8-12-3-2-10-18-15(12)16/h2-10H,1H3
InChIKey
ABNIBTDLFQIFCB-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.0797 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08698 166.8
[M+Na]+ 331.06892 183.1
[M+NH4]+ 326.11352 174.6
[M+K]+ 347.04286 178.3
[M-H]- 307.07242 172.4
[M+Na-2H]- 329.05437 175.6
[M]+ 308.07915 170.7
[M]- 308.08025 170.7
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