CID 2249

Atenolol

Structural Information

Molecular Formula
C14H22N2O3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
InChI
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey
METKIMKYRPQLGS-UHFFFAOYSA-N
Compound name
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7238
References

60694
Patents

266.16306 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.17034 164.6
[M+Na]+ 289.15228 167.9
[M-H]- 265.15578 165.7
[M+NH4]+ 284.19688 179.2
[M+K]+ 305.12622 166.1
[M+H-H2O]+ 249.16032 157.3
[M+HCOO]- 311.16126 185.2
[M+CH3COO]- 325.17691 202.4
[M+Na-2H]- 287.13773 164.7
[M]+ 266.16251 163.9
[M]- 266.16361 163.9
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