CID 178244143

2,3,5-trifluoro-4-(hydroxymethyl)cyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C7H5F3O2
SMILES
C1=C(C(C(=C(C1=O)F)F)CO)F
InChI
InChI=1S/C7H5F3O2/c8-4-1-5(12)7(10)6(9)3(4)2-11/h1,3,11H,2H2
InChIKey
BSFDYYSJPKULIY-UHFFFAOYSA-N
Compound name
2,3,5-trifluoro-4-(hydroxymethyl)cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.02417 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.031446 127.7
[M+Na]+ 201.013388 138.6
[M-H]- 177.016894 127.1
[M+NH4]+ 196.057993 147.9
[M+K]+ 216.987328 135.7
[M+H-H2O]+ 161.021430 120.6
[M+HCOO]- 223.022371 147.4
[M+CH3COO]- 237.038021 179.1
[M+Na-2H]- 198.998836 131.1
[M]+ 178.02362142 123.7
[M]- 178.02471858 123.7
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.