CID 6951418

21731-57-7

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N)N

InChI

InChI=1S/C7H10N2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

InChIKey

XWUNCRCMUXPZDR-UHFFFAOYSA-N

Compound name

4-methylsulfonylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 186.0463 Da
Monoisotopic Mass: -0.1
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]+	187.05358	137.5
[M+Na]+	209.03552	147.5
[M+NH4]+	204.08012	145.0
[M+K]+	225.00946	141.6
[M-H]-	185.03902	139.2
[M+Na-2H]-	207.02097	142.6
[M]+	186.04575	139.6
[M]-	186.04685	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe