CID 5260587

3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

301.11258 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11986 165.9
[M+Na]+ 324.10180 172.0
[M-H]- 300.10530 165.6
[M+NH4]+ 319.14640 180.2
[M+K]+ 340.07574 170.3
[M+H-H2O]+ 284.10984 158.1
[M+HCOO]- 346.11078 183.0
[M+CH3COO]- 360.12643 204.1
[M+Na-2H]- 322.08725 166.1
[M]+ 301.11203 165.2
[M]- 301.11313 165.2
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