CID 448727

6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1h)-one

Structural Information

Molecular Formula
C18H22ClNOS
SMILES
CCCC1=C(C2=C(C=CC(=C2)Cl)NC1=O)SC3CCCCC3
InChI
InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
InChIKey
CLKFNGKDJYMUPK-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclohexylsulfanyl-3-propyl-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

335.11105 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11833 175.2
[M+Na]+ 358.10027 182.8
[M-H]- 334.10377 179.3
[M+NH4]+ 353.14487 189.7
[M+K]+ 374.07421 174.7
[M+H-H2O]+ 318.10831 168.2
[M+HCOO]- 380.10925 181.7
[M+CH3COO]- 394.12490 184.6
[M+Na-2H]- 356.08572 175.1
[M]+ 335.11050 175.6
[M]- 335.11160 175.6
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

patents stripe