CID 43444396

3-[(2-methylpropane-2-sulfonyl)methyl]aniline

Structural Information

Molecular Formula

C₁₁H₁₇NO₂S

SMILES

CC(C)(C)S(=O)(=O)CC1=CC(=CC=C1)N

InChI

InChI=1S/C11H17NO2S/c1-11(2,3)15(13,14)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3

InChIKey

LEZZEWMKTBVPGT-UHFFFAOYSA-N

Compound name

3-(tert-butylsulfonylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 227.098 Da
Monoisotopic Mass: 1.0
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]+	228.105276	150.3
[M+Na]+	250.087218	158.2
[M-H]-	226.090724	153.8
[M+NH4]+	245.131823	168.7
[M+K]+	266.061158	154.9
[M+H-H2O]+	210.095260	144.8
[M+HCOO]-	272.096201	166.9
[M+CH3COO]-	286.111851	189.0
[M+Na-2H]-	248.072666	154.4
[M]+	227.09745142	152.0
[M]-	227.09854858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe