CID 1485577

Benzyl 2-nitrophenyl sulfoxide

Structural Information

Molecular Formula

C₁₃H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C13H11NO3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

VPBBXUSWOVNWQG-UHFFFAOYSA-N

Compound name

1-benzylsulfinyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.04596 Da
Monoisotopic Mass: 2.5
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]+	262.05324	155.1
[M+Na]+	284.03518	161.3
[M-H]-	260.03868	161.9
[M+NH4]+	279.07978	170.9
[M+K]+	300.00912	153.3
[M+H-H2O]+	244.04322	152.1
[M+HCOO]-	306.04416	175.0
[M+CH3COO]-	320.05981	187.4
[M+Na-2H]-	282.02063	159.9
[M]+	261.04541	154.8
[M]-	261.04651	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe