CID 165950486

En300-28331963

Structural Information

Molecular Formula
C20H29BClNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C(=C2)Cl)OCCN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H29BClNO5/c1-18(2,3)26-17(24)23-8-9-25-16-13(12-23)10-14(11-15(16)22)21-27-19(4,5)20(6,7)28-21/h10-11H,8-9,12H2,1-7H3
InChIKey
XPTSPWNMCJISAY-UHFFFAOYSA-N
Compound name
tert-butyl 9-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.18274 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19002 188.6
[M+Na]+ 432.17196 196.4
[M-H]- 408.17546 197.6
[M+NH4]+ 427.21656 201.6
[M+K]+ 448.14590 199.4
[M+H-H2O]+ 392.18000 183.1
[M+HCOO]- 454.18094 195.6
[M+CH3COO]- 468.19659 221.8
[M+Na-2H]- 430.15741 191.1
[M]+ 409.18219 192.6
[M]- 409.18329 192.6
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.