CID 121605211

3-oxo-1-(trifluoromethyl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C6H5F3O3
SMILES
C1C(=O)CC1(C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H5F3O3/c7-6(8,9)5(4(11)12)1-3(10)2-5/h1-2H2,(H,11,12)
InChIKey
MOTZSQSBUYWXCW-UHFFFAOYSA-N
Compound name
3-oxo-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

182.01907 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02635 132.7
[M+Na]+ 205.00829 140.2
[M-H]- 181.01179 131.7
[M+NH4]+ 200.05289 147.3
[M+K]+ 220.98223 141.9
[M+H-H2O]+ 165.01633 122.5
[M+HCOO]- 227.01727 148.6
[M+CH3COO]- 241.03292 179.6
[M+Na-2H]- 202.99374 137.1
[M]+ 182.01852 136.6
[M]- 182.01962 136.6
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