CID 71310892

1257651-50-5

Structural Information

Molecular Formula
C13H14BNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C(=C)C2=CC=CC=C2
InChI
InChI=1S/C13H14BNO4/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChIKey
LDAWJVVAQPYNSX-UHFFFAOYSA-N
Compound name
6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

259.1016 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10888 156.5
[M+Na]+ 282.09082 161.3
[M-H]- 258.09432 159.6
[M+NH4]+ 277.13542 162.3
[M+K]+ 298.06476 162.1
[M+H-H2O]+ 242.09886 152.0
[M+HCOO]- 304.09980 164.1
[M+CH3COO]- 318.11545 227.5
[M+Na-2H]- 280.07627 156.1
[M]+ 259.10105 156.1
[M]- 259.10215 156.1
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