CID 82607187

4-(trifluoromethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C7H9F3O3
SMILES
C1COCCC1(C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H9F3O3/c8-7(9,10)6(5(11)12)1-3-13-4-2-6/h1-4H2,(H,11,12)
InChIKey
FNUQRFOAPVWETE-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

198.05038 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.057656 136.6
[M+Na]+ 221.039598 142.9
[M-H]- 197.043104 135.2
[M+NH4]+ 216.084203 155.4
[M+K]+ 237.013538 143.1
[M+H-H2O]+ 181.047640 130.1
[M+HCOO]- 243.048581 150.2
[M+CH3COO]- 257.064231 177.3
[M+Na-2H]- 219.025046 142.5
[M]+ 198.04983142 129.4
[M]- 198.05092858 129.4
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