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]+ 276.176556 159.5
[M+Na]+ 298.158498 165.7
[M-H]- 274.162004 167.0
[M+NH4]+ 293.203103 175.3
[M+K]+ 314.132438 167.7
[M+H-H2O]+ 258.166540 153.3
[M+HCOO]- 320.167481 172.5
[M+CH3COO]- 334.183131 170.5
[M+Na-2H]- 296.143946 164.3
[M]+ 275.16873142 156.5
[M]- 275.16982858 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.