CID 64146409

887913-67-9

Structural Information

Molecular Formula
C14H18BrNO4
SMILES
CC(C)(C)OC(=O)NC(C)(C1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-13(2,3)20-12(19)16-14(4,11(17)18)9-6-5-7-10(15)8-9/h5-8H,1-4H3,(H,16,19)(H,17,18)
InChIKey
PZJYPIJGLYNHNY-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.04193 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04921 171.2
[M+Na]+ 366.03115 179.5
[M-H]- 342.03465 175.7
[M+NH4]+ 361.07575 187.3
[M+K]+ 382.00509 169.1
[M+H-H2O]+ 326.03919 170.4
[M+HCOO]- 388.04013 187.1
[M+CH3COO]- 402.05578 205.8
[M+Na-2H]- 364.01660 176.0
[M]+ 343.04138 190.6
[M]- 343.04248 190.6
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.