CID 3592945

3-[(pentafluorophenyl)carbamoyl]propanoic acid

Structural Information

Molecular Formula
C10H6F5NO3
SMILES
C(CC(=O)O)C(=O)NC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C10H6F5NO3/c11-5-6(12)8(14)10(9(15)7(5)13)16-3(17)1-2-4(18)19/h1-2H2,(H,16,17)(H,18,19)
InChIKey
PJXBXTXOZPKSCL-UHFFFAOYSA-N
Compound name
4-oxo-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0268 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.03408 151.8
[M+Na]+ 306.01602 162.2
[M-H]- 282.01952 148.7
[M+NH4]+ 301.06062 167.2
[M+K]+ 321.98996 158.5
[M+H-H2O]+ 266.02406 141.8
[M+HCOO]- 328.02500 169.1
[M+CH3COO]- 342.04065 202.3
[M+Na-2H]- 304.00147 150.3
[M]+ 283.02625 146.9
[M]- 283.02735 146.9
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

No patent data available for this compound.