CID 85471350

Resorcinol compound 28

Structural Information

Molecular Formula
C9H9F3O2
SMILES
CC1=CC(=CC(=C1CC(F)(F)F)O)O
InChI
InChI=1S/C9H9F3O2/c1-5-2-6(13)3-8(14)7(5)4-9(10,11)12/h2-3,13-14H,4H2,1H3
InChIKey
JMBGLSBPUYZWGE-UHFFFAOYSA-N
Compound name
5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

206.05547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.062746 138.4
[M+Na]+ 229.044688 148.3
[M-H]- 205.048194 136.4
[M+NH4]+ 224.089293 156.8
[M+K]+ 245.018628 144.9
[M+H-H2O]+ 189.052730 131.5
[M+HCOO]- 251.053671 155.6
[M+CH3COO]- 265.069321 181.6
[M+Na-2H]- 227.030136 142.5
[M]+ 206.05492142 134.4
[M]- 206.05601858 134.4
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