CID 363134

4094-37-5

Structural Information

Molecular Formula

C₁₃H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C13H11NO4S/c1-10-2-6-12(7-3-10)19(17,18)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

InChIKey

RVHDYDZMDKCAOE-UHFFFAOYSA-N

Compound name

1-methyl-4-(4-nitrophenyl)sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 277.0409 Da
Monoisotopic Mass: 2.9
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]+	278.04818	158.2
[M+Na]+	300.03012	165.9
[M-H]-	276.03362	165.6
[M+NH4]+	295.07472	173.6
[M+K]+	316.00406	157.8
[M+H-H2O]+	260.03816	155.5
[M+HCOO]-	322.03910	177.9
[M+CH3COO]-	336.05475	189.1
[M+Na-2H]-	298.01557	164.9
[M]+	277.04035	159.0
[M]-	277.04145	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe