CID 22025663

391211-97-5

Structural Information

Molecular Formula
C13H7F3INO2
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)O
InChI
InChI=1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20)
InChIKey
REMYZOSCCVDLDL-UHFFFAOYSA-N
Compound name
3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

220
Patents

392.94736 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.95464 167.6
[M+Na]+ 415.93658 170.3
[M-H]- 391.94008 163.0
[M+NH4]+ 410.98118 177.9
[M+K]+ 431.91052 171.3
[M+H-H2O]+ 375.94462 154.4
[M+HCOO]- 437.94556 182.7
[M+CH3COO]- 451.96121 209.8
[M+Na-2H]- 413.92203 157.1
[M]+ 392.94681 161.4
[M]- 392.94791 161.4
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

No patent data available for this compound.