CID 501085

2-[[4-(2,2-dimethylpropyl)phenyl]methylsulfonyl]-1-oxido-pyridin-1-ium

Structural Information

Molecular Formula

C₁₇H₂₁NO₃S

SMILES

CC(C)(C)CC1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C17H21NO3S/c1-17(2,3)12-14-7-9-15(10-8-14)13-22(20,21)16-6-4-5-11-18(16)19/h4-11H,12-13H2,1-3H3

InChIKey

DFXOMFPUDMDKJR-UHFFFAOYSA-N

Compound name

2-[[4-(2,2-dimethylpropyl)phenyl]methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.1242 Da
Monoisotopic Mass: 2.9
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]+	320.131476	175.1
[M+Na]+	342.113418	182.3
[M-H]-	318.116924	179.5
[M+NH4]+	337.158023	187.7
[M+K]+	358.087358	172.6
[M+H-H2O]+	302.121460	172.1
[M+HCOO]-	364.122401	189.0
[M+CH3COO]-	378.138051	194.3
[M+Na-2H]-	340.098866	181.2
[M]+	319.12365142	175.9
[M]-	319.12474858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.