CID 53406431

170462-68-7

Structural Information

Molecular Formula
C9H14F3NO4
SMILES
CC(C)(C)OC(=O)NC(C)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H14F3NO4/c1-7(2,3)17-6(16)13-8(4,5(14)15)9(10,11)12/h1-4H3,(H,13,16)(H,14,15)
InChIKey
AQHHZEHQBKSLKX-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

257.0875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09478 150.8
[M+Na]+ 280.07672 157.1
[M-H]- 256.08022 146.2
[M+NH4]+ 275.12132 166.9
[M+K]+ 296.05066 157.2
[M+H-H2O]+ 240.08476 144.6
[M+HCOO]- 302.08570 164.8
[M+CH3COO]- 316.10135 193.2
[M+Na-2H]- 278.06217 155.2
[M]+ 257.08695 147.9
[M]- 257.08805 147.9
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