CID 462942

Chembl333255

Structural Information

Molecular Formula
C20H16N2S2
SMILES
CC1=CC2=CC=CC=C2N=C1SSC3=NC4=CC=CC=C4C=C3C
InChI
InChI=1S/C20H16N2S2/c1-13-11-15-7-3-5-9-17(15)21-19(13)23-24-20-14(2)12-16-8-4-6-10-18(16)22-20/h3-12H,1-2H3
InChIKey
JRBGMCKUUKWTRO-UHFFFAOYSA-N
Compound name
3-methyl-2-[(3-methylquinolin-2-yl)disulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.0755 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08278 175.0
[M+Na]+ 371.06472 187.3
[M-H]- 347.06822 181.0
[M+NH4]+ 366.10932 189.0
[M+K]+ 387.03866 178.3
[M+H-H2O]+ 331.07276 166.7
[M+HCOO]- 393.07370 185.7
[M+CH3COO]- 407.08935 186.0
[M+Na-2H]- 369.05017 180.4
[M]+ 348.07495 180.7
[M]- 348.07605 180.7
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.