CID 66626

2,6-dinitrotoluene-4-sulfonic acid

Structural Information

Molecular Formula

C₇H₆N₂O₇S

SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3H,1H3,(H,14,15,16)

InChIKey

SWBCSBNHMVLMKP-UHFFFAOYSA-N

Compound name

4-methyl-3,5-dinitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 261.98956 Da
Monoisotopic Mass: 0.5
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]+	262.99684	153.1
[M+Na]+	284.97878	160.3
[M+NH4]+	280.02338	162.8
[M+K]+	300.95272	170.7
[M-H]-	260.98228	150.1
[M+Na-2H]-	282.96423	153.5
[M]+	261.98901	155.8
[M]-	261.99011	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe