CID 11528644

2-(2,2,2-trifluoroethoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

220.03473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04201 140.4
[M+Na]+ 243.02395 148.9
[M-H]- 219.02745 139.1
[M+NH4]+ 238.06855 158.1
[M+K]+ 258.99789 146.7
[M+H-H2O]+ 203.03199 132.6
[M+HCOO]- 265.03293 158.6
[M+CH3COO]- 279.04858 183.8
[M+Na-2H]- 241.00940 145.2
[M]+ 220.03418 137.7
[M]- 220.03528 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

literature stripe

Patent stripe

patents stripe