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

33
Patents

227.098 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10528 150.3
[M+Na]+ 250.08722 158.2
[M-H]- 226.09072 153.8
[M+NH4]+ 245.13182 168.7
[M+K]+ 266.06116 154.9
[M+H-H2O]+ 210.09526 144.8
[M+HCOO]- 272.09620 166.9
[M+CH3COO]- 286.11185 189.0
[M+Na-2H]- 248.07267 154.4
[M]+ 227.09745 152.0
[M]- 227.09855 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe