CID 6951418

4-methanesulfonylbenzene-1,2-diamine

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: 116
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	136.0
[M+Na]+	209.03552	145.1
[M-H]-	185.03902	139.5
[M+NH4]+	204.08012	155.5
[M+K]+	225.00946	141.7
[M+H-H2O]+	169.04356	130.3
[M+HCOO]-	231.04450	155.6
[M+CH3COO]-	245.06015	182.8
[M+Na-2H]-	207.02097	139.8
[M]+	186.04575	135.3
[M]-	186.04685	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe