CID 501221

Schembl11186442

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂S

SMILES

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

InChI

InChI=1S/C14H14ClNO2S/c1-10-3-4-11(2)12(7-10)9-19(18)14-6-5-13(15)8-16(14)17/h3-8H,9H2,1-2H3

InChIKey

YXMNRJNIECKZTH-UHFFFAOYSA-N

Compound name

5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 295.04337 Da
Monoisotopic Mass: 2.3
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]+	296.05065	161.8
[M+Na]+	318.03259	171.2
[M-H]-	294.03609	166.5
[M+NH4]+	313.07719	176.5
[M+K]+	334.00653	160.4
[M+H-H2O]+	278.04063	160.0
[M+HCOO]-	340.04157	173.6
[M+CH3COO]-	354.05722	190.9
[M+Na-2H]-	316.01804	163.8
[M]+	295.04282	164.3
[M]-	295.04392	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe