CID 2734475

261165-02-0

Structural Information

Molecular Formula
C14H18BrNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1Br)C(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
XDJSTMCSOXSTGZ-NSHDSACASA-N
Compound name
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

343.04193 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04921 167.7
[M+Na]+ 366.03115 167.0
[M+NH4]+ 361.07575 169.3
[M+K]+ 382.00509 169.9
[M-H]- 342.03465 165.5
[M+Na-2H]- 364.01660 167.8
[M]+ 343.04138 165.4
[M]- 343.04248 165.4
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