CID 3018670

76697-58-0

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CCCS(=O)(=O)C1=CC=CC=C1N

InChI

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

InChIKey

DEQVKVCODPHASQ-UHFFFAOYSA-N

Compound name

2-propylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 199.0667 Da
Monoisotopic Mass: 1.8
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]+	200.073976	141.0
[M+Na]+	222.055918	149.3
[M-H]-	198.059424	144.5
[M+NH4]+	217.100523	160.4
[M+K]+	238.029858	146.0
[M+H-H2O]+	182.063960	135.3
[M+HCOO]-	244.064901	159.8
[M+CH3COO]-	258.080551	183.2
[M+Na-2H]-	220.041366	145.1
[M]+	199.06615142	142.5
[M]-	199.06724858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe