CID 10242182

Epinephryl borate

Structural Information

Molecular Formula
C9H12BNO4
SMILES
B1(OC2=C(O1)C=C(C=C2)[C@H](CNC)O)O
InChI
InChI=1S/C9H12BNO4/c1-11-5-7(12)6-2-3-8-9(4-6)15-10(13)14-8/h2-4,7,11-13H,5H2,1H3/t7-/m0/s1
InChIKey
ZNMXKJDERFMXNF-ZETCQYMHSA-N
Compound name
(1R)-1-(2-hydroxy-1,3,2-benzodioxaborol-5-yl)-2-(methylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1088
Patents

209.08594 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09322 143.1
[M+Na]+ 232.07516 152.7
[M+NH4]+ 227.11976 150.2
[M+K]+ 248.04910 151.4
[M-H]- 208.07866 146.1
[M+Na-2H]- 230.06061 145.1
[M]+ 209.08539 145.0
[M]- 209.08649 145.0
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