CID 59862250

919988-44-6

Structural Information

Molecular Formula
C15H20BrNO4
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CC=C1)Br)CC(=O)O
InChI
InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
MDEDSOKOECEQFP-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

357.05756 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06484 172.1
[M+Na]+ 380.04678 171.3
[M+NH4]+ 375.09138 173.6
[M+K]+ 396.02072 173.9
[M-H]- 356.05028 169.9
[M+Na-2H]- 378.03223 172.0
[M]+ 357.05701 169.8
[M]- 357.05811 169.8
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

patents stripe