CID 296288

4-(2-chloro-1,1,2-trifluoroethoxy)-benzoic acid

Structural Information

Molecular Formula
C9H6ClF3O3
SMILES
C1=CC(=CC=C1C(=O)O)OC(C(F)Cl)(F)F
InChI
InChI=1S/C9H6ClF3O3/c10-8(11)9(12,13)16-6-3-1-5(2-4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey
UBPJCHITDRIJEB-UHFFFAOYSA-N
Compound name
4-(2-chloro-1,1,2-trifluoroethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.99576 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00304 143.5
[M+Na]+ 276.98498 152.4
[M-H]- 252.98848 142.2
[M+NH4]+ 272.02958 160.5
[M+K]+ 292.95892 148.7
[M+H-H2O]+ 236.99302 136.7
[M+HCOO]- 298.99396 156.3
[M+CH3COO]- 313.00961 189.1
[M+Na-2H]- 274.97043 146.9
[M]+ 253.99521 142.4
[M]- 253.99631 142.4
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