CID 501227

Chembl179643

Structural Information

Molecular Formula

C₁₄H₁₄ClNOS

SMILES

CC1=CC(=C(C=C1)C)CSC2=C(C=CC=[N+]2[O-])Cl

InChI

InChI=1S/C14H14ClNOS/c1-10-5-6-11(2)12(8-10)9-18-14-13(15)4-3-7-16(14)17/h3-8H,9H2,1-2H3

InChIKey

SLSNTJCGGJSKED-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 279.04846 Da
Monoisotopic Mass: 3.6
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]+	280.05574	159.3
[M+Na]+	302.03768	169.0
[M-H]-	278.04118	163.9
[M+NH4]+	297.08228	174.9
[M+K]+	318.01162	157.8
[M+H-H2O]+	262.04572	157.5
[M+HCOO]-	324.04666	171.7
[M+CH3COO]-	338.06231	189.2
[M+Na-2H]-	300.02313	162.1
[M]+	279.04791	161.7
[M]-	279.04901	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe