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]+ 344.049206 171.2
[M+Na]+ 366.031148 179.5
[M-H]- 342.034654 175.7
[M+NH4]+ 361.075753 187.3
[M+K]+ 382.005088 169.1
[M+H-H2O]+ 326.039190 170.4
[M+HCOO]- 388.040131 187.1
[M+CH3COO]- 402.055781 205.8
[M+Na-2H]- 364.016596 176.0
[M]+ 343.04138142 190.6
[M]- 343.04247858 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.