CID 13266250

110654-66-5

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

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

InChI

InChI=1S/C7H8N2O4S/c8-14(12,13)5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2,(H2,8,12,13)

InChIKey

AJBITZYPLDRBOE-UHFFFAOYSA-N

Compound name

(3-nitrophenyl)methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 216.02048 Da
Monoisotopic Mass: 0.6
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]+	217.02776	139.7
[M+Na]+	239.00970	147.0
[M-H]-	215.01320	143.3
[M+NH4]+	234.05430	157.0
[M+K]+	254.98364	140.1
[M+H-H2O]+	199.01774	138.2
[M+HCOO]-	261.01868	160.1
[M+CH3COO]-	275.03433	177.9
[M+Na-2H]-	236.99515	146.8
[M]+	216.01993	138.6
[M]-	216.02103	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe