CID 14377419

Methyl 2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

257.0875 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09478 151.7
[M+Na]+ 280.07672 158.0
[M-H]- 256.08022 148.3
[M+NH4]+ 275.12132 168.5
[M+K]+ 296.05066 158.9
[M+H-H2O]+ 240.08476 144.7
[M+HCOO]- 302.08570 167.9
[M+CH3COO]- 316.10135 195.4
[M+Na-2H]- 278.06217 154.2
[M]+ 257.08695 150.6
[M]- 257.08805 150.6
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