CID 155978051

(2s)-2-{[(tert-butoxy)carbonyl]amino}-3,3-difluoro-3-phenylpropanoic acid

Structural Information

Molecular Formula
C14H17F2NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C1=CC=CC=C1)(F)F
InChI
InChI=1S/C14H17F2NO4/c1-13(2,3)21-12(20)17-10(11(18)19)14(15,16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKey
MRQJRQRMAWZNTO-JTQLQIEISA-N
Compound name
(2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11258 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11986 167.7
[M+Na]+ 324.10180 173.1
[M+NH4]+ 319.14640 170.7
[M+K]+ 340.07574 171.6
[M-H]- 300.10530 162.9
[M+Na-2H]- 322.08725 169.3
[M]+ 301.11203 166.5
[M]- 301.11313 166.5
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.