CID 15955770

N-(6-bromo-5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl)-d-alanine, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C16H19BrN2O4
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@H](C)C(=O)OC(C)(C)C)Br
InChI
InChI=1S/C16H19BrN2O4/c1-8-10(17)6-7-11-12(8)14(21)22-15(19-11)18-9(2)13(20)23-16(3,4)5/h6-7,9H,1-5H3,(H,18,19)/t9-/m1/s1
InChIKey
ZUSUTTPBFSGWRV-SECBINFHSA-N
Compound name
tert-butyl (2R)-2-[(6-bromo-5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.05283 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06011 179.9
[M+Na]+ 405.04205 190.9
[M-H]- 381.04555 186.6
[M+NH4]+ 400.08665 194.2
[M+K]+ 421.01599 181.4
[M+H-H2O]+ 365.05009 178.0
[M+HCOO]- 427.05103 195.7
[M+CH3COO]- 441.06668 218.0
[M+Na-2H]- 403.02750 185.3
[M]+ 382.05228 203.4
[M]- 382.05338 203.4
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.