CID 165894113

3-[1-({[(tert-butoxy)carbonyl]amino}methyl)-2,2-difluorocyclopropyl]propanoic acid

Structural Information

Molecular Formula
C12H19F2NO4
SMILES
CC(C)(C)OC(=O)NCC1(CC1(F)F)CCC(=O)O
InChI
InChI=1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-7-11(5-4-8(16)17)6-12(11,13)14/h4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
KWPXFKSADFYTQK-UHFFFAOYSA-N
Compound name
3-[2,2-difluoro-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.135476 156.5
[M+Na]+ 302.117418 164.6
[M-H]- 278.120924 157.3
[M+NH4]+ 297.162023 170.9
[M+K]+ 318.091358 163.3
[M+H-H2O]+ 262.125460 152.3
[M+HCOO]- 324.126401 173.2
[M+CH3COO]- 338.142051 200.6
[M+Na-2H]- 300.102866 160.7
[M]+ 279.12765142 160.2
[M]- 279.12874858 160.2
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

No patent data available for this compound.