CID 4416883

3-chloro-4-nitrobenzenesulfonic acid

Structural Information

Molecular Formula

C₆H₄ClNO₅S

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H4ClNO5S/c7-5-3-4(14(11,12)13)1-2-6(5)8(9)10/h1-3H,(H,11,12,13)

InChIKey

CITWEOYYERBMKY-UHFFFAOYSA-N

Compound name

3-chloro-4-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 236.94987 Da
Monoisotopic Mass: 1.2
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]+	237.95715	140.7
[M+Na]+	259.93909	153.3
[M+NH4]+	254.98369	147.8
[M+K]+	275.91303	149.9
[M-H]-	235.94259	141.6
[M+Na-2H]-	257.92454	145.6
[M]+	236.94932	143.3
[M]-	236.95042	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe