CID 121690

30388-44-4

Structural Information

Molecular Formula

C₈H₁₀N₂O₄S

SMILES

CNC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C8H10N2O4S/c1-9-7-4-3-6(15(2,13)14)5-8(7)10(11)12/h3-5,9H,1-2H3

InChIKey

SGWXKSCZDKMSLI-UHFFFAOYSA-N

Compound name

N-methyl-4-methylsulfonyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 230.03613 Da
Monoisotopic Mass: 1.6
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]+	231.04341	143.9
[M+Na]+	253.02535	155.1
[M+NH4]+	248.06995	150.8
[M+K]+	268.99929	151.7
[M-H]-	229.02885	146.0
[M+Na-2H]-	251.01080	149.0
[M]+	230.03558	146.2
[M]-	230.03668	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe