CID 155542655

Chembl4521407

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
CCCCCCCC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=CC=N3)Cl
InChI
InChI=1S/C22H23ClN2O2/c1-2-3-4-5-6-8-15-10-12-16(13-11-15)25-20-18(23)22(27)19-17(21(20)26)9-7-14-24-19/h7,9-14,25H,2-6,8H2,1H3
InChIKey
UVHCASBHNNKQBL-UHFFFAOYSA-N
Compound name
7-chloro-6-(4-heptylanilino)quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1448 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15208 192.9
[M+Na]+ 405.13402 201.1
[M-H]- 381.13752 198.5
[M+NH4]+ 400.17862 205.2
[M+K]+ 421.10796 193.2
[M+H-H2O]+ 365.14206 183.6
[M+HCOO]- 427.14300 208.5
[M+CH3COO]- 441.15865 223.5
[M+Na-2H]- 403.11947 195.1
[M]+ 382.14425 197.4
[M]- 382.14535 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.