CID 248722

4,6-bis((2-chlorobenzyl)thio)cinnoline

Structural Information

Molecular Formula
C22H16Cl2N2S2
SMILES
C1=CC=C(C(=C1)CSC2=CC3=C(C=C2)N=NC=C3SCC4=CC=CC=C4Cl)Cl
InChI
InChI=1S/C22H16Cl2N2S2/c23-19-7-3-1-5-15(19)13-27-17-9-10-21-18(11-17)22(12-25-26-21)28-14-16-6-2-4-8-20(16)24/h1-12H,13-14H2
InChIKey
HXTRNHWXLRJMDK-UHFFFAOYSA-N
Compound name
4,6-bis[(2-chlorophenyl)methylsulfanyl]cinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.01318 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02046 191.9
[M+Na]+ 465.00240 202.9
[M-H]- 441.00590 198.8
[M+NH4]+ 460.04700 202.1
[M+K]+ 480.97634 192.5
[M+H-H2O]+ 425.01044 183.7
[M+HCOO]- 487.01138 192.8
[M+CH3COO]- 501.02703 200.7
[M+Na-2H]- 462.98785 193.7
[M]+ 442.01263 198.6
[M]- 442.01373 198.6
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.