CID 136575502

2193064-36-5

Structural Information

Molecular Formula
C14H19BrN2O3
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2Br)N
InChI
InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(18)17-4-5-19-12-9(8-17)6-10(16)7-11(12)15/h6-7H,4-5,8,16H2,1-3H3
InChIKey
SOQFYGLKYAZNGT-UHFFFAOYSA-N
Compound name
tert-butyl 7-amino-9-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.05792 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06520 167.7
[M+Na]+ 365.04714 175.8
[M-H]- 341.05064 174.4
[M+NH4]+ 360.09174 182.4
[M+K]+ 381.02108 171.1
[M+H-H2O]+ 325.05518 166.6
[M+HCOO]- 387.05612 181.5
[M+CH3COO]- 401.07177 208.7
[M+Na-2H]- 363.03259 172.8
[M]+ 342.05737 182.6
[M]- 342.05847 182.6
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.