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]+ 213.092146 143.3
[M+Na]+ 235.074088 151.8
[M-H]- 211.077594 144.9
[M+NH4]+ 230.118693 161.9
[M+K]+ 251.048028 150.1
[M+H-H2O]+ 195.082130 137.5
[M+HCOO]- 257.083071 163.0
[M+CH3COO]- 271.098721 185.5
[M+Na-2H]- 233.059536 147.7
[M]+ 212.08432142 144.2
[M]- 212.08541858 144.2
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.