CID 46937101

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

Structural Information

Molecular Formula
C18H22ClNO2S
SMILES
CCCC1=C(C2=C(C=CC(=C2)Cl)NC1=O)[S@@](=O)C3CCCCC3
InChI
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(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)/t23-/m0/s1
InChIKey
QRBUGQMJMFAHKS-QHCPKHFHSA-N
Compound name
6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.106 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11328 177.6
[M+Na]+ 374.09522 184.8
[M-H]- 350.09872 181.7
[M+NH4]+ 369.13982 191.2
[M+K]+ 390.06916 177.3
[M+H-H2O]+ 334.10326 170.7
[M+HCOO]- 396.10420 183.5
[M+CH3COO]- 410.11985 186.8
[M+Na-2H]- 372.08067 176.7
[M]+ 351.10545 178.2
[M]- 351.10655 178.2
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.