CID 459625

6-benzylmercapto-4,7-dichloroquinoline

Structural Information

Molecular Formula
C16H11Cl2NS
SMILES
C1=CC=C(C=C1)CSC2=CC3=C(C=CN=C3C=C2Cl)Cl
InChI
InChI=1S/C16H11Cl2NS/c17-13-6-7-19-15-9-14(18)16(8-12(13)15)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
BRUOJRWZTGGTJE-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-4,7-dichloroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.99893 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.00621 165.1
[M+Na]+ 341.98815 176.5
[M-H]- 317.99165 171.0
[M+NH4]+ 337.03275 181.5
[M+K]+ 357.96209 168.2
[M+H-H2O]+ 301.99619 158.6
[M+HCOO]- 363.99713 172.7
[M+CH3COO]- 378.01278 176.8
[M+Na-2H]- 339.97360 169.2
[M]+ 318.99838 170.9
[M]- 318.99948 170.9
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.