CID 145912957

8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

Structural Information

Molecular Formula
C15H22BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(COCCN3)C=C2
InChI
InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-6-5-11-10-18-8-7-17-13(11)9-12/h5-6,9,17H,7-8,10H2,1-4H3
InChIKey
JDOXLOWOYTUPJD-UHFFFAOYSA-N
Compound name
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.16928 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17656 159.5
[M+Na]+ 298.15850 165.7
[M-H]- 274.16200 167.0
[M+NH4]+ 293.20310 175.3
[M+K]+ 314.13244 167.7
[M+H-H2O]+ 258.16654 153.3
[M+HCOO]- 320.16748 172.5
[M+CH3COO]- 334.18313 170.5
[M+Na-2H]- 296.14395 164.3
[M]+ 275.16873 156.5
[M]- 275.16983 156.5
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.