CID 4783927

852702-51-3

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₆S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O6S/c1-23(19,20)10-3-4-11(12(7-10)16(17)18)15-9-2-5-13-14(6-9)22-8-21-13/h2-7,15H,8H2,1H3

InChIKey

FUVYUOPHDIDJOP-UHFFFAOYSA-N

Compound name

N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzodioxol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 336.0416 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]+	337.04888	168.1
[M+Na]+	359.03082	180.0
[M+NH4]+	354.07542	174.7
[M+K]+	375.00476	178.7
[M-H]-	335.03432	174.5
[M+Na-2H]-	357.01627	172.9
[M]+	336.04105	171.9
[M]-	336.04215	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe