CID 3038493

Lemidosul

Structural Information

Molecular Formula
C12H19NO3S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)S(=O)(=O)C)O)CN
InChI
InChI=1S/C12H19NO3S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)17(4,15)16/h5-6,14H,7,13H2,1-4H3
InChIKey
SENZQDBEHBQBNR-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-4-tert-butyl-6-methylsulfonylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

257.10855 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.115826 157.1
[M+Na]+ 280.097768 165.5
[M-H]- 256.101274 159.6
[M+NH4]+ 275.142373 174.0
[M+K]+ 296.071708 161.8
[M+H-H2O]+ 240.105810 151.9
[M+HCOO]- 302.106751 172.0
[M+CH3COO]- 316.122401 194.2
[M+Na-2H]- 278.083216 159.3
[M]+ 257.10800142 159.4
[M]- 257.10909858 159.4
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

No patent data available for this compound.