CID 34418

Brn 1548655

Structural Information

Molecular Formula
C16H9ClN2O4
SMILES
C1=CC(=CC(=C1)Cl)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H9ClN2O4/c17-12-5-1-3-11(9-12)16(20)23-15-13(19(21)22)7-6-10-4-2-8-18-14(10)15/h1-9H
InChIKey
ORHFNGNATMJFER-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

328.0251 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03238 170.2
[M+Na]+ 351.01432 178.1
[M-H]- 327.01782 176.5
[M+NH4]+ 346.05892 183.2
[M+K]+ 366.98826 169.3
[M+H-H2O]+ 311.02236 166.3
[M+HCOO]- 373.02330 188.1
[M+CH3COO]- 387.03895 200.4
[M+Na-2H]- 348.99977 177.9
[M]+ 328.02455 172.7
[M]- 328.02565 172.7
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