CID 501225

Schembl7253309

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₂S

SMILES

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

InChI

InChI=1S/C12H10ClNO2S/c13-11-7-4-8-14(15)12(11)17(16)9-10-5-2-1-3-6-10/h1-8H,9H2

InChIKey

SJPCWPIPDYVVER-UHFFFAOYSA-N

Compound name

2-benzylsulfinyl-3-chloro-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 267.0121 Da
Monoisotopic Mass: 1.5
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]+	268.01938	153.4
[M+Na]+	290.00132	162.0
[M-H]-	266.00482	157.8
[M+NH4]+	285.04592	168.7
[M+K]+	305.97526	151.7
[M+H-H2O]+	250.00936	151.6
[M+HCOO]-	312.01030	166.0
[M+CH3COO]-	326.02595	182.8
[M+Na-2H]-	287.98677	157.7
[M]+	267.01155	154.4
[M]-	267.01265	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe