CID 501090

60264-47-3

Structural Information

Molecular Formula

C₁₄H₁₅NO₅S

SMILES

COC1=C(C=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-])OC

InChI

InChI=1S/C14H15NO5S/c1-19-12-7-6-11(9-13(12)20-2)10-21(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3

InChIKey

ZYBOBCNEOFHBOD-UHFFFAOYSA-N

Compound name

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 309.0671 Da
Monoisotopic Mass: 0.9
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]+	310.07438	168.3
[M+Na]+	332.05632	176.6
[M-H]-	308.05982	173.2
[M+NH4]+	327.10092	181.1
[M+K]+	348.03026	168.1
[M+H-H2O]+	292.06436	165.0
[M+HCOO]-	354.06530	184.9
[M+CH3COO]-	368.08095	190.9
[M+Na-2H]-	330.04177	174.3
[M]+	309.06655	171.7
[M]-	309.06765	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe