CID 22606

Brn 2400001

Structural Information

Molecular Formula
C17H14F3NO4
SMILES
CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C17H14F3NO4/c1-10-5-6-14(25-9-15(22)23)13(7-10)21-16(24)11-3-2-4-12(8-11)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23)
InChIKey
ITXKMRBMLMHYQO-UHFFFAOYSA-N
Compound name
2-[4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0875 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09478 176.8
[M+Na]+ 376.07672 183.9
[M-H]- 352.08022 178.5
[M+NH4]+ 371.12132 188.5
[M+K]+ 392.05066 180.0
[M+H-H2O]+ 336.08476 166.6
[M+HCOO]- 398.08570 194.0
[M+CH3COO]- 412.10135 212.7
[M+Na-2H]- 374.06217 177.9
[M]+ 353.08695 174.6
[M]- 353.08805 174.6
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

No patent data available for this compound.