CID 81147529

Schembl16689353

Structural Information

Molecular Formula
C14H17ClFNO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC(=C(C=C1)F)Cl
InChI
InChI=1S/C14H17ClFNO4/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-/m1/s1
InChIKey
CFNDTCAQMKDHPI-LLVKDONJSA-N
Compound name
(3R)-3-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.083 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09028 167.9
[M+Na]+ 340.07222 174.8
[M-H]- 316.07572 169.1
[M+NH4]+ 335.11682 182.6
[M+K]+ 356.04616 171.5
[M+H-H2O]+ 300.08026 162.2
[M+HCOO]- 362.08120 181.7
[M+CH3COO]- 376.09685 205.0
[M+Na-2H]- 338.05767 168.4
[M]+ 317.08245 170.6
[M]- 317.08355 170.6
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

patents stripe