CID 22610771

Schembl6535736

Structural Information

Molecular Formula

C₇H₆N₂O₇S

SMILES

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

InChI

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

InChIKey

AZAOMIDKMZHOPH-UHFFFAOYSA-N

Compound name

4-methyl-2,6-dinitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 261.98956 Da
Monoisotopic Mass: 0.7
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]+	262.996836	149.0
[M+Na]+	284.978778	155.7
[M-H]-	260.982284	152.0
[M+NH4]+	280.023383	162.9
[M+K]+	300.952718	145.0
[M+H-H2O]+	244.986820	151.8
[M+HCOO]-	306.987761	167.8
[M+CH3COO]-	321.003411	177.9
[M+Na-2H]-	282.964226	157.5
[M]+	261.98901142	147.5
[M]-	261.99010858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe