CID 22309177

2-{[(tert-butoxy)carbonyl]amino}-2-[4-(trifluoromethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C14H16F3NO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
InChIKey
RAIYJIQGEQQZLD-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

319.10315 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11043 167.8
[M+Na]+ 342.09237 173.5
[M-H]- 318.09587 166.1
[M+NH4]+ 337.13697 181.1
[M+K]+ 358.06631 171.9
[M+H-H2O]+ 302.10041 159.6
[M+HCOO]- 364.10135 182.3
[M+CH3COO]- 378.11700 205.3
[M+Na-2H]- 340.07782 169.3
[M]+ 319.10260 164.8
[M]- 319.10370 164.8
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