CID 248706

4-((4-chlorobenzyl)thio)-6,7-dimethoxycinnoline

Structural Information

Molecular Formula
C17H15ClN2O2S
SMILES
COC1=C(C=C2C(=C1)C(=CN=N2)SCC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C17H15ClN2O2S/c1-21-15-7-13-14(8-16(15)22-2)20-19-9-17(13)23-10-11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3
InChIKey
ZJUYBBVBNRLVHV-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxycinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0543 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06158 175.7
[M+Na]+ 369.04352 186.7
[M-H]- 345.04702 181.0
[M+NH4]+ 364.08812 189.2
[M+K]+ 385.01746 180.1
[M+H-H2O]+ 329.05156 167.2
[M+HCOO]- 391.05250 187.0
[M+CH3COO]- 405.06815 186.8
[M+Na-2H]- 367.02897 179.4
[M]+ 346.05375 184.1
[M]- 346.05485 184.1
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.