CID 50990534

1163729-49-4

Structural Information

Molecular Formula
C6H7F3O3
SMILES
C1C(CC1(C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C6H7F3O3/c7-6(8,9)5(12)1-3(2-5)4(10)11/h3,12H,1-2H2,(H,10,11)
InChIKey
PNVQKVUOLHLJTL-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

184.03473 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.042006 135.7
[M+Na]+ 207.023948 142.4
[M-H]- 183.027454 133.3
[M+NH4]+ 202.068553 149.6
[M+K]+ 222.997888 143.9
[M+H-H2O]+ 167.031990 125.5
[M+HCOO]- 229.032931 149.9
[M+CH3COO]- 243.048581 178.1
[M+Na-2H]- 205.009396 139.4
[M]+ 184.03418142 138.4
[M]- 184.03527858 138.4
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