CID 2736644

175276-60-5

Structural Information

Molecular Formula
C12H6ClF3O3
SMILES
C1=CC(=CC=C1C2=CC(=C(O2)C(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKey
BQUIEVOFWHVZAW-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

59
Patents

289.99576 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.00304 154.8
[M+Na]+ 312.98498 165.9
[M-H]- 288.98848 158.1
[M+NH4]+ 308.02958 171.3
[M+K]+ 328.95892 161.6
[M+H-H2O]+ 272.99302 147.6
[M+HCOO]- 334.99396 168.8
[M+CH3COO]- 349.00961 194.7
[M+Na-2H]- 310.97043 157.4
[M]+ 289.99521 155.2
[M]- 289.99631 155.2
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