CID 11231050

Boc-d,l-4,4,4-trifluorovaline

Structural Information

Molecular Formula
C10H16F3NO4
SMILES
CC(C(C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
InChI
InChI=1S/C10H16F3NO4/c1-5(10(11,12)13)6(7(15)16)14-8(17)18-9(2,3)4/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKey
URADCGNNXPUQAP-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

271.10315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11043 155.8
[M+Na]+ 294.09237 160.9
[M-H]- 270.09587 150.8
[M+NH4]+ 289.13697 171.1
[M+K]+ 310.06631 161.3
[M+H-H2O]+ 254.10041 149.0
[M+HCOO]- 316.10135 169.1
[M+CH3COO]- 330.11700 197.5
[M+Na-2H]- 292.07782 156.1
[M]+ 271.10260 152.6
[M]- 271.10370 152.6
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