CID 1920027

2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid

Structural Information

Molecular Formula
C11H6F7NO3
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H6F7NO3/c12-9(13,10(14,15)11(16,17)18)8(22)19-6-4-2-1-3-5(6)7(20)21/h1-4H,(H,19,22)(H,20,21)
InChIKey
JEZNKLYJYJESLE-UHFFFAOYSA-N
Compound name
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

333.0236 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03088 161.6
[M+Na]+ 356.01282 169.3
[M-H]- 332.01632 155.2
[M+NH4]+ 351.05742 173.8
[M+K]+ 371.98676 166.0
[M+H-H2O]+ 316.02086 150.6
[M+HCOO]- 378.02180 171.7
[M+CH3COO]- 392.03745 206.6
[M+Na-2H]- 353.99827 164.3
[M]+ 333.02305 150.9
[M]- 333.02415 150.9
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