CID 248726

4,6-bis(benzylthio)cinnoline

Structural Information

Molecular Formula
C22H18N2S2
SMILES
C1=CC=C(C=C1)CSC2=CC3=C(C=C2)N=NC=C3SCC4=CC=CC=C4
InChI
InChI=1S/C22H18N2S2/c1-3-7-17(8-4-1)15-25-19-11-12-21-20(13-19)22(14-23-24-21)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
XQMJVNPACMENQI-UHFFFAOYSA-N
Compound name
4,6-bis(benzylsulfanyl)cinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09116 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.09844 182.1
[M+Na]+ 397.08038 191.2
[M-H]- 373.08388 189.0
[M+NH4]+ 392.12498 193.1
[M+K]+ 413.05432 181.6
[M+H-H2O]+ 357.08842 172.5
[M+HCOO]- 419.08936 192.5
[M+CH3COO]- 433.10501 191.4
[M+Na-2H]- 395.06583 186.2
[M]+ 374.09061 184.6
[M]- 374.09171 184.6
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.