CID 105512150

1781066-99-6

Structural Information

Molecular Formula
C9H14F3NO4
SMILES
CC(C)(C)OC(=O)NCC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-4-5(6(14)15)9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
BEYHVNZTPSJHAY-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.0875 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09478 152.1
[M+Na]+ 280.07672 157.8
[M-H]- 256.08022 147.1
[M+NH4]+ 275.12132 167.9
[M+K]+ 296.05066 157.8
[M+H-H2O]+ 240.08476 145.2
[M+HCOO]- 302.08570 166.6
[M+CH3COO]- 316.10135 193.6
[M+Na-2H]- 278.06217 153.9
[M]+ 257.08695 149.0
[M]- 257.08805 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

patents stripe