CID 236664

6,7-dimethoxy-4-(methylthio)cinnoline

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

COC1=C(C=C2C(=C1)C(=CN=N2)SC)OC

InChI

InChI=1S/C11H12N2O2S/c1-14-9-4-7-8(5-10(9)15-2)13-12-6-11(7)16-3/h4-6H,1-3H3

InChIKey

VNEJBDYIGYWEPU-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-4-methylsulfanylcinnoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.069226	148.7
[M+Na]+	259.051168	159.6
[M-H]-	235.054674	151.3
[M+NH4]+	254.095773	166.1
[M+K]+	275.025108	156.2
[M+H-H2O]+	219.059210	141.4
[M+HCOO]-	281.060151	165.2
[M+CH3COO]-	295.075801	191.4
[M+Na-2H]-	257.036616	154.0
[M]+	236.06140142	155.4
[M]-	236.06249858	155.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.