CID 65485

Exaprolol

Structural Information

Molecular Formula
C18H29NO2
SMILES
CC(C)NCC(COC1=CC=CC=C1C2CCCCC2)O
InChI
InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3
InChIKey
ABXHHEZNIJUQFM-UHFFFAOYSA-N
Compound name
1-(2-cyclohexylphenoxy)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

1193
Patents

291.21982 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 173.2
[M+Na]+ 314.20904 173.8
[M-H]- 290.21254 176.5
[M+NH4]+ 309.25364 186.9
[M+K]+ 330.18298 170.8
[M+H-H2O]+ 274.21708 165.1
[M+HCOO]- 336.21802 189.7
[M+CH3COO]- 350.23367 204.4
[M+Na-2H]- 312.19449 172.8
[M]+ 291.21927 168.7
[M]- 291.22037 168.7
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