CID 43651930

Schembl23519000

Structural Information

Molecular Formula
C8H5F2IO3
SMILES
C1=CC(=CC=C1OC(C(=O)O)(F)F)I
InChI
InChI=1S/C8H5F2IO3/c9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h1-4H,(H,12,13)
InChIKey
QKVQSPYZUBEYEH-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(4-iodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

313.92514 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.93242 149.4
[M+Na]+ 336.91436 150.6
[M-H]- 312.91786 142.5
[M+NH4]+ 331.95896 162.5
[M+K]+ 352.88830 154.6
[M+H-H2O]+ 296.92240 138.8
[M+HCOO]- 358.92334 163.6
[M+CH3COO]- 372.93899 190.0
[M+Na-2H]- 334.89981 142.4
[M]+ 313.92459 145.1
[M]- 313.92569 145.1
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