CID 34424

Benzoic acid, 2-chloro-4-nitro-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C16H8ClN3O6
SMILES
C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])N=C1
InChI
InChI=1S/C16H8ClN3O6/c17-10-4-5-11(13(8-10)20(24)25)16(21)26-15-12(19(22)23)6-3-9-2-1-7-18-14(9)15/h1-8H
InChIKey
RNLSOOSYGDYNCW-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-chloro-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.01016 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.01744 181.1
[M+Na]+ 395.99938 186.5
[M-H]- 372.00288 186.9
[M+NH4]+ 391.04398 190.5
[M+K]+ 411.97332 174.7
[M+H-H2O]+ 356.00742 181.1
[M+HCOO]- 418.00836 198.8
[M+CH3COO]- 432.02401 203.6
[M+Na-2H]- 393.98483 189.4
[M]+ 373.00961 181.9
[M]- 373.01071 181.9
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