CID 501188

84950-45-8

Structural Information

Molecular Formula

C₁₆H₁₉NO₃S

SMILES

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

InChI

InChI=1S/C16H19NO3S/c1-11-5-7-13(3)15(9-11)14(4)21(19,20)16-8-6-12(2)10-17(16)18/h5-10,14H,1-4H3

InChIKey

AKUZLDFQPAHRKH-UHFFFAOYSA-N

Compound name

2-[1-(2,5-dimethylphenyl)ethylsulfonyl]-5-methyl-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 305.10855 Da
Monoisotopic Mass: 2.4
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]+	306.11583	168.0
[M+Na]+	328.09777	176.6
[M-H]-	304.10127	173.0
[M+NH4]+	323.14237	181.5
[M+K]+	344.07171	167.1
[M+H-H2O]+	288.10581	165.3
[M+HCOO]-	350.10675	182.6
[M+CH3COO]-	364.12240	194.6
[M+Na-2H]-	326.08322	171.1
[M]+	305.10800	169.3
[M]-	305.10910	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe