CID 363524

Nsc628456

Structural Information

Molecular Formula
C18H22ClNO3
SMILES
CCCCCCCCC1=C(C(=O)C2=C(C1=O)N=C(C=C2)Cl)OC
InChI
InChI=1S/C18H22ClNO3/c1-3-4-5-6-7-8-9-13-16(21)15-12(10-11-14(19)20-15)17(22)18(13)23-2/h10-11H,3-9H2,1-2H3
InChIKey
DVPSYNZYEVXRPL-UHFFFAOYSA-N
Compound name
2-chloro-6-methoxy-7-octylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1288 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13608 177.5
[M+Na]+ 358.11802 187.1
[M-H]- 334.12152 180.4
[M+NH4]+ 353.16262 192.8
[M+K]+ 374.09196 181.2
[M+H-H2O]+ 318.12606 170.5
[M+HCOO]- 380.12700 192.5
[M+CH3COO]- 394.14265 212.8
[M+Na-2H]- 356.10347 179.3
[M]+ 335.12825 185.4
[M]- 335.12935 185.4
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.