CID 50986491

4-{[(tert-butoxy)carbonyl]amino}-3,3-difluorobutanoic acid

Structural Information

Molecular Formula
C9H15F2NO4
SMILES
CC(C)(C)OC(=O)NCC(CC(=O)O)(F)F
InChI
InChI=1S/C9H15F2NO4/c1-8(2,3)16-7(15)12-5-9(10,11)4-6(13)14/h4-5H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
SHPUQCXPJRHLEK-UHFFFAOYSA-N
Compound name
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.09691 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10419 150.0
[M+Na]+ 262.08613 155.8
[M-H]- 238.08963 146.3
[M+NH4]+ 257.13073 166.7
[M+K]+ 278.06007 155.7
[M+H-H2O]+ 222.09417 144.0
[M+HCOO]- 284.09511 166.6
[M+CH3COO]- 298.11076 190.6
[M+Na-2H]- 260.07158 153.6
[M]+ 239.09636 149.0
[M]- 239.09746 149.0
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.