CID 24208882

2-(2-phenylethyl)-1,3,6,2-dioxazaborocane

Structural Information

Molecular Formula
C12H18BNO2
SMILES
B1(OCCNCCO1)CCC2=CC=CC=C2
InChI
InChI=1S/C12H18BNO2/c1-2-4-12(5-3-1)6-7-13-15-10-8-14-9-11-16-13/h1-5,14H,6-11H2
InChIKey
NYYNBCZSIYCXIZ-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-1,3,6,2-dioxazaborocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.14307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15035 146.9
[M+Na]+ 242.13229 150.4
[M-H]- 218.13579 148.9
[M+NH4]+ 237.17689 153.0
[M+K]+ 258.10623 151.0
[M+H-H2O]+ 202.14033 142.5
[M+HCOO]- 264.14127 154.2
[M+CH3COO]- 278.15692 151.4
[M+Na-2H]- 240.11774 148.6
[M]+ 219.14252 145.1
[M]- 219.14362 145.1
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

patents stripe