CID 81452

6973-13-3

Structural Information

Molecular Formula

C₇H₆ClNO₅S

SMILES

CC1=CC(=C(C=C1Cl)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO5S/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14/h2-3H,1H3,(H,12,13,14)

InChIKey

JTZLIGVBEAGAFZ-UHFFFAOYSA-N

Compound name

5-chloro-4-methyl-2-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 250.96552 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]+	251.97280	145.5
[M+Na]+	273.95474	158.2
[M+NH4]+	268.99934	152.4
[M+K]+	289.92868	154.8
[M-H]-	249.95824	146.4
[M+Na-2H]-	271.94019	149.9
[M]+	250.96497	148.1
[M]-	250.96607	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe