CID 208937

Etanterol

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)CO)N)O
InChI
InChI=1S/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3
InChIKey
BMMHZTIQZODVHZ-UHFFFAOYSA-N
Compound name
4-[2-[[2-[3-amino-5-(hydroxymethyl)phenyl]-2-hydroxyethyl]amino]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1358
Patents

316.17868 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.185956 176.4
[M+Na]+ 339.167898 180.0
[M-H]- 315.171404 178.3
[M+NH4]+ 334.212503 187.8
[M+K]+ 355.141838 175.5
[M+H-H2O]+ 299.175940 168.5
[M+HCOO]- 361.176881 194.8
[M+CH3COO]- 375.192531 208.2
[M+Na-2H]- 337.153346 176.1
[M]+ 316.17813142 173.1
[M]- 316.17922858 173.1
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