CID 206989

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

Structural Information

Molecular Formula
C17H12N2O4
SMILES
CC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O4/c1-11-5-2-3-7-13(11)17(20)23-16-14(19(21)22)9-8-12-6-4-10-18-15(12)16/h2-10H,1H3
InChIKey
DBJSSVHFDTVLLT-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 168.3
[M+Na]+ 331.06892 175.3
[M-H]- 307.07242 174.8
[M+NH4]+ 326.11352 181.3
[M+K]+ 347.04286 167.5
[M+H-H2O]+ 291.07696 163.4
[M+HCOO]- 353.07790 190.4
[M+CH3COO]- 367.09355 199.7
[M+Na-2H]- 329.05437 176.0
[M]+ 308.07915 168.7
[M]- 308.08025 168.7
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

No patent data available for this compound.