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 165.4
[M+Na]+ 324.10180 170.0
[M-H]- 300.10530 164.7
[M+NH4]+ 319.14640 179.1
[M+K]+ 340.07574 168.8
[M+H-H2O]+ 284.10984 157.8
[M+HCOO]- 346.11078 180.9
[M+CH3COO]- 360.12643 202.0
[M+Na-2H]- 322.08725 168.1
[M]+ 301.11203 163.3
[M]- 301.11313 163.3
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.