CID 137951817

7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C15H20BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)NC(=O)COC3
InChI
InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)11-5-6-12-10(7-11)8-19-9-13(18)17-12/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKey
FZEXRTCHOYIPIL-UHFFFAOYSA-N
Compound name
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydro-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.14853 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.15581 161.1
[M+Na]+ 312.13775 168.3
[M-H]- 288.14125 169.1
[M+NH4]+ 307.18235 176.6
[M+K]+ 328.11169 170.6
[M+H-H2O]+ 272.14579 155.2
[M+HCOO]- 334.14673 174.5
[M+CH3COO]- 348.16238 172.4
[M+Na-2H]- 310.12320 165.6
[M]+ 289.14798 159.3
[M]- 289.14908 159.3
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.