CID 81586399

1366238-73-4

Structural Information

Molecular Formula
C14H17BrClNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=C(C=C(C=C1)Cl)Br
InChI
InChI=1S/C14H17BrClNO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)9-5-4-8(16)6-10(9)15/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
VKRMEVSDHRBPED-NSHDSACASA-N
Compound name
(3S)-3-(2-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]+ 378.010236 174.9
[M+Na]+ 399.992178 184.6
[M-H]- 375.995684 179.8
[M+NH4]+ 395.036783 190.9
[M+K]+ 415.966118 172.1
[M+H-H2O]+ 360.000220 174.9
[M+HCOO]- 422.001161 187.3
[M+CH3COO]- 436.016811 210.8
[M+Na-2H]- 397.977626 177.0
[M]+ 377.00241142 196.7
[M]- 377.00350858 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.