CID 54697311

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

Structural Information

Molecular Formula
C22H21Cl2NO3
SMILES
CCCCCCC1=CC2=C(C=C1)NC(=O)C(=C2O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H21Cl2NO3/c1-2-3-4-5-6-13-7-10-18-16(11-13)21(27)19(22(28)25-18)20(26)15-9-8-14(23)12-17(15)24/h7-12H,2-6H2,1H3,(H2,25,27,28)
InChIKey
KUJQYSRTFIDDES-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorobenzoyl)-6-hexyl-4-hydroxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.08984 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.09712 194.5
[M+Na]+ 440.07906 204.5
[M-H]- 416.08256 197.7
[M+NH4]+ 435.12366 205.2
[M+K]+ 456.05300 195.4
[M+H-H2O]+ 400.08710 187.2
[M+HCOO]- 462.08804 201.8
[M+CH3COO]- 476.10369 221.7
[M+Na-2H]- 438.06451 194.1
[M]+ 417.08929 200.2
[M]- 417.09039 200.2
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.