CID 2779009

205445-52-9

Structural Information

Molecular Formula
C14H17F2NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)C(=O)O
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
CZBNUDVCRKSYDG-NSHDSACASA-N
Compound name
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

565
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 168.8
[M+Na]+ 324.10180 175.4
[M+NH4]+ 319.14640 172.1
[M+K]+ 340.07574 172.9
[M-H]- 300.10530 164.8
[M+Na-2H]- 322.08725 170.0
[M]+ 301.11203 168.0
[M]- 301.11313 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe