CID 83233280

1704944-10-4

Structural Information

Molecular Formula
C14H17BrClNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC(=C(C=C1)Cl)Br
InChI
InChI=1S/C14H17BrClNO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-5-10(16)9(15)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
QUFNPVXGZSOYQH-NSHDSACASA-N
Compound name
(3S)-3-(3-bromo-4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.00296 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01024 174.9
[M+Na]+ 399.99218 184.6
[M-H]- 375.99568 179.8
[M+NH4]+ 395.03678 190.9
[M+K]+ 415.96612 172.1
[M+H-H2O]+ 360.00022 174.9
[M+HCOO]- 422.00116 187.3
[M+CH3COO]- 436.01681 210.8
[M+Na-2H]- 397.97763 177.0
[M]+ 377.00241 196.7
[M]- 377.00351 196.7
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.