CID 16218351

6-butyl-2-phenyl-1,3,6,2-dioxazaborocane

Structural Information

Molecular Formula
C14H22BNO2
SMILES
B1(OCCN(CCO1)CCCC)C2=CC=CC=C2
InChI
InChI=1S/C14H22BNO2/c1-2-3-9-16-10-12-17-15(18-13-11-16)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKey
XBJLGTGASXIEFZ-UHFFFAOYSA-N
Compound name
6-butyl-2-phenyl-1,3,6,2-dioxazaborocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.17436 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.181636 153.7
[M+Na]+ 270.163578 157.3
[M-H]- 246.167084 156.3
[M+NH4]+ 265.208183 159.7
[M+K]+ 286.137518 158.1
[M+H-H2O]+ 230.171620 149.0
[M+HCOO]- 292.172561 161.2
[M+CH3COO]- 306.188211 226.5
[M+Na-2H]- 268.149026 154.5
[M]+ 247.17381142 153.1
[M]- 247.17490858 153.1
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