CID 127020865

3-(tert-butoxy)-5-fluorobenzoic acid

Structural Information

Molecular Formula
C11H13FO3
SMILES
CC(C)(C)OC1=CC(=CC(=C1)C(=O)O)F
InChI
InChI=1S/C11H13FO3/c1-11(2,3)15-9-5-7(10(13)14)4-8(12)6-9/h4-6H,1-3H3,(H,13,14)
InChIKey
GSJUIDXAQUOVLM-UHFFFAOYSA-N
Compound name
3-fluoro-5-[(2-methylpropan-2-yl)oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.08487 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09215 146.5
[M+Na]+ 235.07409 157.2
[M+NH4]+ 230.11869 152.9
[M+K]+ 251.04803 152.9
[M-H]- 211.07759 145.2
[M+Na-2H]- 233.05954 150.9
[M]+ 212.08432 147.5
[M]- 212.08542 147.5
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.