CID 262902

2002-92-8

Structural Information

Molecular Formula
C9H5F5O2
SMILES
C(CC(=O)O)C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C9H5F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H2,(H,15,16)
InChIKey
KBAMYOFXGBJADC-UHFFFAOYSA-N
Compound name
3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

240.02097 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02825 140.4
[M+Na]+ 263.01019 152.2
[M-H]- 239.01369 137.5
[M+NH4]+ 258.05479 158.1
[M+K]+ 278.98413 148.2
[M+H-H2O]+ 223.01823 131.2
[M+HCOO]- 285.01917 157.6
[M+CH3COO]- 299.03482 192.7
[M+Na-2H]- 260.99564 140.5
[M]+ 240.02042 135.9
[M]- 240.02152 135.9
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