CID 2779340

4-allyl-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula
C10H6F4O2
SMILES
C=CCC1=C(C(=C(C(=C1F)F)C(=O)O)F)F
InChI
InChI=1S/C10H6F4O2/c1-2-3-4-6(11)8(13)5(10(15)16)9(14)7(4)12/h2H,1,3H2,(H,15,16)
InChIKey
INABVTWXXDFTOB-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-prop-2-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

234.0304 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.037676 140.4
[M+Na]+ 257.019618 152.1
[M-H]- 233.023124 138.8
[M+NH4]+ 252.064223 158.5
[M+K]+ 272.993558 147.7
[M+H-H2O]+ 217.027660 132.2
[M+HCOO]- 279.028601 158.6
[M+CH3COO]- 293.044251 192.0
[M+Na-2H]- 255.005066 140.7
[M]+ 234.02985142 136.8
[M]- 234.03094858 136.8
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

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