CID 236663

4-(methylthio)cinnoline

Structural Information

Molecular Formula
C9H8N2S
SMILES
CSC1=CN=NC2=CC=CC=C21
InChI
InChI=1S/C9H8N2S/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKey
ZZCPXQKWVPJNSJ-UHFFFAOYSA-N
Compound name
4-methylsulfanylcinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

176.04082 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04810 132.3
[M+Na]+ 199.03004 142.8
[M-H]- 175.03354 134.6
[M+NH4]+ 194.07464 151.8
[M+K]+ 215.00398 138.9
[M+H-H2O]+ 159.03808 125.5
[M+HCOO]- 221.03902 149.2
[M+CH3COO]- 235.05467 145.9
[M+Na-2H]- 197.01549 139.9
[M]+ 176.04027 134.7
[M]- 176.04137 134.7
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.