CID 131598400

2824987-04-2

Structural Information

Molecular Formula
C12H13FO3
SMILES
COC(=O)C1(CC(C1)O)C2=CC(=CC=C2)F
InChI
InChI=1S/C12H13FO3/c1-16-11(15)12(6-10(14)7-12)8-3-2-4-9(13)5-8/h2-5,10,14H,6-7H2,1H3
InChIKey
UXGKQXWNNDVKNN-UHFFFAOYSA-N
Compound name
methyl 1-(3-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.08487 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09215 146.9
[M+Na]+ 247.07409 153.6
[M-H]- 223.07759 151.3
[M+NH4]+ 242.11869 160.0
[M+K]+ 263.04803 154.4
[M+H-H2O]+ 207.08213 135.8
[M+HCOO]- 269.08307 166.0
[M+CH3COO]- 283.09872 189.1
[M+Na-2H]- 245.05954 150.5
[M]+ 224.08432 154.6
[M]- 224.08542 154.6
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

No patent data available for this compound.