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

43
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 168.0
[M+Na]+ 304.15194 171.2
[M-H]- 280.15544 168.0
[M+NH4]+ 299.19654 181.8
[M+K]+ 320.12588 169.2
[M+H-H2O]+ 264.15998 161.0
[M+HCOO]- 326.16092 186.6
[M+CH3COO]- 340.17657 200.4
[M+Na-2H]- 302.13739 167.9
[M]+ 281.16217 169.0
[M]- 281.16327 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.