CID 2756832

167496-29-9

Structural Information

Molecular Formula
C15H18F3NO4
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
SMVCCWNHCHCWAZ-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

333.1188 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12608 176.4
[M+Na]+ 356.10802 181.0
[M+NH4]+ 351.15262 178.4
[M+K]+ 372.08196 179.3
[M-H]- 332.11152 170.3
[M+Na-2H]- 354.09347 176.6
[M]+ 333.11825 174.7
[M]- 333.11935 174.7
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