CID 66796

97-07-4

Structural Information

Molecular Formula

C₇H₆ClNO₄S

SMILES

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

InChI

InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

InChIKey

JAANTSGNTKWLFA-UHFFFAOYSA-N

Compound name

1-chloro-4-methylsulfonyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 140
Patents: 234.97061 Da
Monoisotopic Mass: 1.5
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]+	235.97789	142.4
[M+Na]+	257.95983	155.8
[M+NH4]+	253.00443	150.2
[M+K]+	273.93377	151.4
[M-H]-	233.96333	144.3
[M+Na-2H]-	255.94528	148.1
[M]+	234.97006	145.5
[M]-	234.97116	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe