CID 105509227

2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C10H15F2NO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(C(=O)O)(F)F
InChI
InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-4-6(5-13)10(11,12)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKey
YNJIFLFCTIIZIN-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.09691 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10419 155.9
[M+Na]+ 274.08613 160.7
[M-H]- 250.08963 154.0
[M+NH4]+ 269.13073 164.6
[M+K]+ 290.06007 163.4
[M+H-H2O]+ 234.09417 143.9
[M+HCOO]- 296.09511 167.9
[M+CH3COO]- 310.11076 193.6
[M+Na-2H]- 272.07158 157.3
[M]+ 251.09636 162.5
[M]- 251.09746 162.5
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.