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]+ 177.048096 132.3
[M+Na]+ 199.030038 142.8
[M-H]- 175.033544 134.6
[M+NH4]+ 194.074643 151.8
[M+K]+ 215.003978 138.9
[M+H-H2O]+ 159.038080 125.5
[M+HCOO]- 221.039021 149.2
[M+CH3COO]- 235.054671 145.9
[M+Na-2H]- 197.015486 139.9
[M]+ 176.04027142 134.7
[M]- 176.04136858 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.