CID 371686

Nsc646124

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

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

InChI

InChI=1S/C14H13NO4S/c1-10-3-6-12(7-4-10)20(18,19)14-8-5-11(2)9-13(14)15(16)17/h3-9H,1-2H3

InChIKey

CQUNYLYDRYDFMB-UHFFFAOYSA-N

Compound name

4-methyl-1-(4-methylphenyl)sulfonyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.05652 Da
Monoisotopic Mass: 3.4
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]+	292.063796	162.2
[M+Na]+	314.045738	170.2
[M-H]-	290.049244	169.7
[M+NH4]+	309.090343	177.3
[M+K]+	330.019678	162.0
[M+H-H2O]+	274.053780	159.5
[M+HCOO]-	336.054721	181.5
[M+CH3COO]-	350.070371	193.2
[M+Na-2H]-	312.031186	167.8
[M]+	291.05597142	163.7
[M]-	291.05706858	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.