CID 501111

60264-25-7

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₄S

SMILES

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

InChI

InChI=1S/C13H12BrNO4S/c1-19-11-5-6-12(14)10(8-11)9-20(17,18)13-4-2-3-7-15(13)16/h2-8H,9H2,1H3

InChIKey

FDEFQFLCPCGXFD-UHFFFAOYSA-N

Compound name

2-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 356.96704 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]+	357.97432	162.6
[M+Na]+	379.95626	174.7
[M-H]-	355.95976	170.2
[M+NH4]+	375.00086	177.8
[M+K]+	395.93020	158.0
[M+H-H2O]+	339.96430	166.1
[M+HCOO]-	401.96524	177.6
[M+CH3COO]-	415.98089	195.4
[M+Na-2H]-	377.94171	170.6
[M]+	356.96649	183.7
[M]-	356.96759	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe