CID 66785

2-(methylsulfonyl)-4-nitroaniline

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

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

InChI

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

InChIKey

KIMXIMWZIRTKCQ-UHFFFAOYSA-N

Compound name

2-methylsulfonyl-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 440
Patents: 216.02048 Da
Monoisotopic Mass: 0.9
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]+	217.027756	139.2
[M+Na]+	239.009698	147.3
[M-H]-	215.013204	143.2
[M+NH4]+	234.054303	156.8
[M+K]+	254.983638	140.5
[M+H-H2O]+	199.017740	137.9
[M+HCOO]-	261.018681	159.5
[M+CH3COO]-	275.034331	179.1
[M+Na-2H]-	236.995146	145.8
[M]+	216.01993142	138.5
[M]-	216.02102858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe