CID 2369

Betaxolol

Structural Information

Molecular Formula
C18H29NO3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
InChI
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
InChIKey
NWIUTZDMDHAVTP-UHFFFAOYSA-N
Compound name
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

751
References

26143
Patents

307.21475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 173.5
[M+Na]+ 330.20397 183.9
[M+NH4]+ 325.24857 180.6
[M+K]+ 346.17791 179.5
[M-H]- 306.20747 182.7
[M+Na-2H]- 328.18942 180.6
[M]+ 307.21420 178.5
[M]- 307.21530 178.5
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