CID 15955769

Tert-butyl 1-[(6-bromo-5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]cyclopropanecarboxylate

Structural Information

Molecular Formula
C17H19BrN2O4
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3)C(=O)OC(C)(C)C)Br
InChI
InChI=1S/C17H19BrN2O4/c1-9-10(18)5-6-11-12(9)13(21)23-15(19-11)20-17(7-8-17)14(22)24-16(2,3)4/h5-6H,7-8H2,1-4H3,(H,19,20)
InChIKey
CPXQLDJDRCMKFB-UHFFFAOYSA-N
Compound name
tert-butyl 1-[(6-bromo-5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.05283 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06011 184.6
[M+Na]+ 417.04205 197.8
[M-H]- 393.04555 194.8
[M+NH4]+ 412.08665 195.9
[M+K]+ 433.01599 187.6
[M+H-H2O]+ 377.05009 183.4
[M+HCOO]- 439.05103 201.0
[M+CH3COO]- 453.06668 219.7
[M+Na-2H]- 415.02750 191.6
[M]+ 394.05228 209.9
[M]- 394.05338 209.9
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.