CID 292500

4-(methylsulfonyl)cinnoline

Structural Information

Molecular Formula

C₉H₈N₂O₂S

SMILES

CS(=O)(=O)C1=CN=NC2=CC=CC=C21

InChI

InChI=1S/C9H8N2O2S/c1-14(12,13)9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3

InChIKey

SDJYJJTXZRSQOE-UHFFFAOYSA-N

Compound name

4-methylsulfonylcinnoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.03065 Da
Monoisotopic Mass: 1.0
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]+	209.03793	141.0
[M+Na]+	231.01987	152.0
[M-H]-	207.02337	143.6
[M+NH4]+	226.06447	159.1
[M+K]+	246.99381	148.3
[M+H-H2O]+	191.02791	134.5
[M+HCOO]-	253.02885	157.0
[M+CH3COO]-	267.04450	181.9
[M+Na-2H]-	229.00532	149.3
[M]+	208.03010	144.3
[M]-	208.03120	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe