CID 110079

68368-39-8

Structural Information

Molecular Formula

C₇H₆ClNO₅S

SMILES

CC1=C(C=CC(=C1S(=O)(=O)O)[N+](=O)[O-])Cl

InChI

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

InChIKey

IRDVVOKGYRSNHH-UHFFFAOYSA-N

Compound name

3-chloro-2-methyl-6-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	144.1
[M+Na]+	273.95474	153.6
[M-H]-	249.95824	147.6
[M+NH4]+	268.99934	161.3
[M+K]+	289.92868	145.6
[M+H-H2O]+	233.96278	144.9
[M+HCOO]-	295.96372	158.4
[M+CH3COO]-	309.97937	179.5
[M+Na-2H]-	271.94019	150.0
[M]+	250.96497	147.1
[M]-	250.96607	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe