CID 12646366

76697-50-2

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1N

InChI

InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3

InChIKey

GMLAMRMKROYXNZ-UHFFFAOYSA-N

Compound name

2-propan-2-ylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 370
Patents: 199.0667 Da
Monoisotopic Mass: 1.7
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]+	200.07398	140.9
[M+Na]+	222.05592	148.9
[M-H]-	198.05942	144.5
[M+NH4]+	217.10052	160.2
[M+K]+	238.02986	146.1
[M+H-H2O]+	182.06396	135.3
[M+HCOO]-	244.06490	158.6
[M+CH3COO]-	258.08055	184.0
[M+Na-2H]-	220.04137	144.0
[M]+	199.06615	141.8
[M]-	199.06725	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe