CID 165737778

En300-1071742

Structural Information

Molecular Formula
C14H18BrNO5
SMILES
CC(C)(C)OC(=O)NCC(C(=O)O)OC1=CC=C(C=C1)Br
InChI
InChI=1S/C14H18BrNO5/c1-14(2,3)21-13(19)16-8-11(12(17)18)20-10-6-4-9(15)5-7-10/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
VNXNXZNBRMMHMD-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.03683 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.04411 173.7
[M+Na]+ 382.02605 181.2
[M-H]- 358.02955 178.0
[M+NH4]+ 377.07065 188.9
[M+K]+ 397.99999 171.3
[M+H-H2O]+ 342.03409 172.1
[M+HCOO]- 404.03503 190.4
[M+CH3COO]- 418.05068 208.2
[M+Na-2H]- 380.01150 176.6
[M]+ 359.03628 194.3
[M]- 359.03738 194.3
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.