CID 16769485

2-[2-(trifluoromethyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C9H7F3O3
SMILES
C1=CC=C(C(=C1)C(F)(F)F)OCC(=O)O
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-2-4-7(6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
NRFIBTALDRVYLS-UHFFFAOYSA-N
Compound name
2-[2-(trifluoromethyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

220.03473 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.042006 140.4
[M+Na]+ 243.023948 148.9
[M-H]- 219.027454 139.1
[M+NH4]+ 238.068553 158.1
[M+K]+ 258.997888 146.7
[M+H-H2O]+ 203.031990 132.6
[M+HCOO]- 265.032931 158.6
[M+CH3COO]- 279.048581 183.8
[M+Na-2H]- 241.009396 145.2
[M]+ 220.03418142 137.7
[M]- 220.03527858 137.7
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