CID 1796494

2,3,4,5,6-pentafluorocinnamic acid

Structural Information

Molecular Formula
C9H3F5O2
SMILES
C(=C/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+
InChIKey
IUUKDBLGVZISGW-OWOJBTEDSA-N
Compound name
(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

156
Patents

238.00533 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01261 138.9
[M+Na]+ 260.99455 151.1
[M-H]- 236.99805 136.1
[M+NH4]+ 256.03915 156.7
[M+K]+ 276.96849 146.5
[M+H-H2O]+ 221.00259 129.9
[M+HCOO]- 283.00353 156.4
[M+CH3COO]- 297.01918 191.2
[M+Na-2H]- 258.98000 139.1
[M]+ 238.00478 133.6
[M]- 238.00588 133.6
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