CID 4671958

477334-54-6

Structural Information

Molecular Formula

C₁₆H₁₅NO₅S

SMILES

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

InChI

InChI=1S/C16H15NO5S/c1-12-5-7-15(8-6-12)23(21,22)10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3

InChIKey

RXEOOKWGGUSHKP-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 333.0671 Da
Monoisotopic Mass: 2.7
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]+	334.074376	174.0
[M+Na]+	356.056318	179.9
[M-H]-	332.059824	180.7
[M+NH4]+	351.100923	186.7
[M+K]+	372.030258	171.7
[M+H-H2O]+	316.064360	170.6
[M+HCOO]-	378.065301	191.9
[M+CH3COO]-	392.080951	199.9
[M+Na-2H]-	354.041766	178.5
[M]+	333.06655142	175.7
[M]-	333.06764858	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe