CID 72681196

887913-68-0

Structural Information

Molecular Formula
C15H20BrNO4
SMILES
CC(C)(C)OC(=O)NC(C)(C1=CC(=CC=C1)Br)C(=O)OC
InChI
InChI=1S/C15H20BrNO4/c1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-7-6-8-11(16)9-10/h6-9H,1-5H3,(H,17,19)
InChIKey
BNIAMYBAFNIUOA-UHFFFAOYSA-N
Compound name
methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.05756 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06484 175.2
[M+Na]+ 380.04678 183.7
[M-H]- 356.05028 181.0
[M+NH4]+ 375.09138 191.6
[M+K]+ 396.02072 173.9
[M+H-H2O]+ 340.05482 174.2
[M+HCOO]- 402.05576 192.4
[M+CH3COO]- 416.07141 210.2
[M+Na-2H]- 378.03223 180.1
[M]+ 357.05701 196.7
[M]- 357.05811 196.7
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.