CID 83853062

3-(cyclopropylsulfonyl)aniline

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1CC1S(=O)(=O)C2=CC=CC(=C2)N

InChI

InChI=1S/C9H11NO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5,10H2

InChIKey

STPYCWFQVXRWEW-UHFFFAOYSA-N

Compound name

3-cyclopropylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 197.05106 Da
Monoisotopic Mass: 0.8
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]+	198.05834	144.6
[M+Na]+	220.04028	157.1
[M+NH4]+	215.08488	153.5
[M+K]+	236.01422	151.3
[M-H]-	196.04378	154.2
[M+Na-2H]-	218.02573	153.6
[M]+	197.05051	150.6
[M]-	197.05161	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe