CID 170373

Sulfonterol

Structural Information

Molecular Formula
C14H23NO4S
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CS(=O)(=O)C)O
InChI
InChI=1S/C14H23NO4S/c1-14(2,3)15-8-13(17)10-5-6-12(16)11(7-10)9-20(4,18)19/h5-7,13,15-17H,8-9H2,1-4H3
InChIKey
RTLJQOLVPIGICL-UHFFFAOYSA-N
Compound name
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(methylsulfonylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1679
Patents

301.13477 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.142046 168.9
[M+Na]+ 324.123988 174.5
[M-H]- 300.127494 169.7
[M+NH4]+ 319.168593 183.0
[M+K]+ 340.097928 171.0
[M+H-H2O]+ 284.132030 163.2
[M+HCOO]- 346.132971 181.4
[M+CH3COO]- 360.148621 200.1
[M+Na-2H]- 322.109436 170.7
[M]+ 301.13422142 171.5
[M]- 301.13531858 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe