CID 71431938

3-methyl-2-nitrobenzene-1-sulfonamide

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

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

InChI

InChI=1S/C7H8N2O4S/c1-5-3-2-4-6(14(8,12)13)7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)

InChIKey

YVDJGABOVHJDAV-UHFFFAOYSA-N

Compound name

3-methyl-2-nitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 216.02048 Da
Monoisotopic Mass: 0.7
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]+	217.02776	139.4
[M+Na]+	239.00970	150.4
[M+NH4]+	234.05430	146.3
[M+K]+	254.98364	147.6
[M-H]-	215.01320	141.3
[M+Na-2H]-	236.99515	144.3
[M]+	216.01993	141.6
[M]-	216.02103	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe