CID 135687117

6-hexyl-4-hydroxy-3-(4-nitrobenzoyl)-2(1h)-quinolinone

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCCCCCC1=CC2=C(C=C1)NC(=O)C(=C2O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H22N2O5/c1-2-3-4-5-6-14-7-12-18-17(13-14)21(26)19(22(27)23-18)20(25)15-8-10-16(11-9-15)24(28)29/h7-13H,2-6H2,1H3,(H2,23,26,27)
InChIKey
KVNXPCDYPJJVKN-UHFFFAOYSA-N
Compound name
6-hexyl-4-hydroxy-3-(4-nitrobenzoyl)-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 193.4
[M+Na]+ 417.14208 198.8
[M-H]- 393.14558 196.9
[M+NH4]+ 412.18668 201.7
[M+K]+ 433.11602 188.6
[M+H-H2O]+ 377.15012 188.3
[M+HCOO]- 439.15106 210.9
[M+CH3COO]- 453.16671 214.1
[M+Na-2H]- 415.12753 196.6
[M]+ 394.15231 193.3
[M]- 394.15341 193.3
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.