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]+ 258.11583 157.1
[M+Na]+ 280.09777 165.5
[M-H]- 256.10127 159.6
[M+NH4]+ 275.14237 174.0
[M+K]+ 296.07171 161.8
[M+H-H2O]+ 240.10581 151.9
[M+HCOO]- 302.10675 172.0
[M+CH3COO]- 316.12240 194.2
[M+Na-2H]- 278.08322 159.3
[M]+ 257.10800 159.4
[M]- 257.10910 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.