CID 2465

Bufetolol

Structural Information

Molecular Formula
C18H29NO4
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O
InChI
InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
InChIKey
AKLNLVOZXMQGSI-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

4562
Patents

323.20966 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.216936 179.4
[M+Na]+ 346.198878 181.6
[M-H]- 322.202384 184.1
[M+NH4]+ 341.243483 192.7
[M+K]+ 362.172818 180.7
[M+H-H2O]+ 306.206920 172.2
[M+HCOO]- 368.207861 197.2
[M+CH3COO]- 382.223511 207.0
[M+Na-2H]- 344.184326 181.1
[M]+ 323.20911142 180.8
[M]- 323.21020858 180.8
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