CID 135687117

90182-48-2

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]+ 395.160136 193.4
[M+Na]+ 417.142078 198.8
[M-H]- 393.145584 196.9
[M+NH4]+ 412.186683 201.7
[M+K]+ 433.116018 188.6
[M+H-H2O]+ 377.150120 188.3
[M+HCOO]- 439.151061 210.9
[M+CH3COO]- 453.166711 214.1
[M+Na-2H]- 415.127526 196.6
[M]+ 394.15231142 193.3
[M]- 394.15340858 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.