CID 53403782

2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid

Structural Information

Molecular Formula
C8H12F3NO4
SMILES
CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H12F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)
InChIKey
DRKWWMGEXDHBSK-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

243.07184 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07912 147.3
[M+Na]+ 266.06106 153.4
[M-H]- 242.06456 142.5
[M+NH4]+ 261.10566 163.8
[M+K]+ 282.03500 153.7
[M+H-H2O]+ 226.06910 140.6
[M+HCOO]- 288.07004 162.2
[M+CH3COO]- 302.08569 190.6
[M+Na-2H]- 264.04651 149.7
[M]+ 243.07129 143.9
[M]- 243.07239 143.9
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