CID 248182

4-((3,4-dichlorobenzyl)thio)-6,7-dimethoxycinnoline

Structural Information

Molecular Formula
C17H14Cl2N2O2S
SMILES
COC1=C(C=C2C(=C1)C(=CN=N2)SCC3=CC(=C(C=C3)Cl)Cl)OC
InChI
InChI=1S/C17H14Cl2N2O2S/c1-22-15-6-11-14(7-16(15)23-2)21-20-8-17(11)24-9-10-3-4-12(18)13(19)5-10/h3-8H,9H2,1-2H3
InChIKey
KYOLURBOMPBIKI-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methylsulfanyl]-6,7-dimethoxycinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.0153 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02258 179.9
[M+Na]+ 403.00452 191.9
[M-H]- 379.00802 184.9
[M+NH4]+ 398.04912 192.8
[M+K]+ 418.97846 184.7
[M+H-H2O]+ 363.01256 172.2
[M+HCOO]- 425.01350 186.1
[M+CH3COO]- 439.02915 190.6
[M+Na-2H]- 400.98997 182.4
[M]+ 380.01475 189.8
[M]- 380.01585 189.8
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.