CID 133620

Esmolol acid

Structural Information

Molecular Formula
C15H23NO4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O
InChI
InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)
InChIKey
ILSCWPMGTDPATI-UHFFFAOYSA-N
Compound name
3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

42
Patents

281.16272 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.17000 167.6
[M+Na]+ 304.15194 175.4
[M+NH4]+ 299.19654 172.6
[M+K]+ 320.12588 171.6
[M-H]- 280.15544 167.0
[M+Na-2H]- 302.13739 169.9
[M]+ 281.16217 168.0
[M]- 281.16327 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

literature stripe

Patent stripe

patents stripe