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

204
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

literature stripe

Patent stripe

patents stripe