CID 176877

Afurolol

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1C(=O)OC2)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3
InChIKey
NFXPPCYKSAAUMQ-UHFFFAOYSA-N
Compound name
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

427
Patents

279.14706 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.154336 165.2
[M+Na]+ 302.136278 171.0
[M-H]- 278.139784 168.7
[M+NH4]+ 297.180883 181.9
[M+K]+ 318.110218 169.9
[M+H-H2O]+ 262.144320 159.7
[M+HCOO]- 324.145261 183.9
[M+CH3COO]- 338.160911 199.9
[M+Na-2H]- 300.121726 169.4
[M]+ 279.14651142 168.0
[M]- 279.14760858 168.0
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

No patent data available for this compound.